tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate

C34H41F6N3O4 — CID 90897154

IUPACtert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccccc1[C@@H]1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H41F6N3O4/c1-21-8-6-7-9-26(21)28-20-43(29(44)23-10-13-42(14-11-23)31(46)47-32(2,3)4)15-12-27(28)30(45)41(5)19-22-16-24(33(35,36)37)18-25(17-22)34(38,39)40/h6-9,16-18,23,27-28H,10-15,19-20H2,1-5H3/t27-,28+/m1/s1
InChIKeyVYGPHRVQEQNVRJ-IZLXSDGUSA-N
MW669.71 g/mol
LogP7.27
Rot. Bonds5

About tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 90897154) has the molecular formula C34H41F6N3O4 and a molecular weight of 669.71 g/mol. Its IUPAC name is tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID90897154
Molecular FormulaC34H41F6N3O4
Molecular Weight669.71 g/mol
Exact Mass669.30
IUPAC Nametert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccccc1[C@@H]1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H41F6N3O4/c1-21-8-6-7-9-26(21)28-20-43(29(44)23-10-13-42(14-11-23)31(46)47-32(2,3)4)15-12-27(28)30(45)41(5)19-22-16-24(33(35,36)37)18-25(17-22)34(38,39)40/h6-9,16-18,23,27-28H,10-15,19-20H2,1-5H3/t27-,28+/m1/s1
InChIKeyVYGPHRVQEQNVRJ-IZLXSDGUSA-N
XLogP7.27
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate (CID 90897154) is tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate is Cc1ccccc1[C@@H]1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is VYGPHRVQEQNVRJ-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H41F6N3O4/c1-21-8-6-7-9-26(21)28-20-43(29(44)23-10-13-42(14-11-23)31(46)47-32(2,3)4)15-12-27(28)30(45)41(5)19-22-16-24(33(35,36)37)18-25(17-22)34(38,39)40/h6-9,16-18,23,27-28H,10-15,19-20H2,1-5H3/t27-,28+/m1/s1.
What are the key properties of tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 669.71 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(2-methylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 90897154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).