benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane

C72H77Cl3F12N6O8 — CID 160644225

IUPACbenzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane
SMILESC.C.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C#N)(NC(=O)CCCCl)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](N)(C#N)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(Cl)CCCCl
InChIInChI=1S/C35H34ClF6N3O4.C31H29F6N3O3.C4H6Cl2O.2CH4/c1-24(26-17-28(34(37,38)39)19-29(18-26)35(40,41)42)49-23-33(27-11-6-3-7-12-27)15-14-32(21-43,44-30(46)13-8-16-36)22-45(33)31(47)48-20-25-9-4-2-5-10-25;1-21(23-14-25(30(32,33)34)16-26(15-23)31(35,36)37)43-20-29(24-10-6-3-7-11-24)13-12-28(39,18-38)19-40(29)27(41)42-17-22-8-4-2-5-9-22;5-3-1-2-4(6)7;;/h2-7,9-12,17-19,24H,8,13-16,20,22-23H2,1H3,(H,44,46);2-11,14-16,21H,12-13,17,19-20,39H2,1H3;1-3H2;2*1H4/t24-,32+,33-;21-,28+,29-;;;/m11.../s1
InChIKeyRJONVQXWZQKIQE-VXRQZUSQSA-N
MW1488.78 g/mol
LogP18.92
Rot. Bonds21

About benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane

benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane (PubChem CID 160644225) has the molecular formula C72H77Cl3F12N6O8 and a molecular weight of 1488.78 g/mol. Its IUPAC name is benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane
PubChem CID160644225
Molecular FormulaC72H77Cl3F12N6O8
Molecular Weight1488.78 g/mol
Exact Mass1486.47
IUPAC Namebenzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane
SMILESC.C.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C#N)(NC(=O)CCCCl)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](N)(C#N)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(Cl)CCCCl
InChIInChI=1S/C35H34ClF6N3O4.C31H29F6N3O3.C4H6Cl2O.2CH4/c1-24(26-17-28(34(37,38)39)19-29(18-26)35(40,41)42)49-23-33(27-11-6-3-7-12-27)15-14-32(21-43,44-30(46)13-8-16-36)22-45(33)31(47)48-20-25-9-4-2-5-10-25;1-21(23-14-25(30(32,33)34)16-26(15-23)31(35,36)37)43-20-29(24-10-6-3-7-11-24)13-12-28(39,18-38)19-40(29)27(41)42-17-22-8-4-2-5-9-22;5-3-1-2-4(6)7;;/h2-7,9-12,17-19,24H,8,13-16,20,22-23H2,1H3,(H,44,46);2-11,14-16,21H,12-13,17,19-20,39H2,1H3;1-3H2;2*1H4/t24-,32+,33-;21-,28+,29-;;;/m11.../s1
InChIKeyRJONVQXWZQKIQE-VXRQZUSQSA-N
XLogP18.92
TPSA197.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.78
LogP ≤ 518.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-chloropentanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate
CID 59296941
benzyl (5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
CID 91413202
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
CID 88895985
benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 135001632
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpiperidine-1-carboxylate
CID 59271948
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-hydroxypropan-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpiperidine-1-carboxylate
CID 58701931
1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride
CID 159918513
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 58701975
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-3-phosphanyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 89279403
benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;methane
CID 159838614
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-methylidene-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate;methane
CID 159489839

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane?
The IUPAC name of benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane (CID 160644225) is benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane.
What is the SMILES notation for benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane?
The canonical SMILES for benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane is C.C.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C#N)(NC(=O)CCCCl)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](N)(C#N)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(Cl)CCCCl.
What is the InChIKey of benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane?
The InChIKey is RJONVQXWZQKIQE-VXRQZUSQSA-N. The full InChI is InChI=1S/C35H34ClF6N3O4.C31H29F6N3O3.C4H6Cl2O.2CH4/c1-24(26-17-28(34(37,38)39)19-29(18-26)35(40,41)42)49-23-33(27-11-6-3-7-12-27)15-14-32(21-43,44-30(46)13-8-16-36)22-45(33)31(47)48-20-25-9-4-2-5-10-25;1-21(23-14-25(30(32,33)34)16-26(15-23)31(35,36)37)43-20-29(24-10-6-3-7-11-24)13-12-28(39,18-38)19-40(29)27(41)42-17-22-8-4-2-5-9-22;5-3-1-2-4(6)7;;/h2-7,9-12,17-19,24H,8,13-16,20,22-23H2,1H3,(H,44,46);2-11,14-16,21H,12-13,17,19-20,39H2,1H3;1-3H2;2*1H4/t24-,32+,33-;21-,28+,29-;;;/m11.../s1.
What are the key properties of benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane?
benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane has a molecular weight of 1488.78 g/mol, XLogP of 18.92, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-chlorobutanoylamino)-5-cyano-2-phenylpiperidine-1-carboxylate;4-chlorobutanoyl chloride;methane is sourced from PubChem (CID 160644225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).