tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate

C37H40Cl2F2N4O4 — CID 58046968

IUPACtert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCOc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C37H40Cl2F2N4O4/c1-22-37(21-42,28-13-12-24(38)19-30(28)40)31(27-10-7-11-29(39)32(27)41)33(45(22)20-23-8-6-9-26(18-23)48-5)34(46)43-25-14-16-44(17-15-25)35(47)49-36(2,3)4/h6-13,18-19,22,25,31,33H,14-17,20H2,1-5H3,(H,43,46)/t22?,31-,33+,37+/m0/s1
InChIKeyVUVRWGAJLGRNFX-BRMAYCPVSA-N
MW713.65 g/mol
LogP7.61
Rot. Bonds7

About tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 58046968) has the molecular formula C37H40Cl2F2N4O4 and a molecular weight of 713.65 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID58046968
Molecular FormulaC37H40Cl2F2N4O4
Molecular Weight713.65 g/mol
Exact Mass712.24
IUPAC Nametert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCOc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C37H40Cl2F2N4O4/c1-22-37(21-42,28-13-12-24(38)19-30(28)40)31(27-10-7-11-29(39)32(27)41)33(45(22)20-23-8-6-9-26(18-23)48-5)34(46)43-25-14-16-44(17-15-25)35(47)49-36(2,3)4/h6-13,18-19,22,25,31,33H,14-17,20H2,1-5H3,(H,43,46)/t22?,31-,33+,37+/m0/s1
InChIKeyVUVRWGAJLGRNFX-BRMAYCPVSA-N
XLogP7.61
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.65
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate (CID 58046968) is tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate is COc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is VUVRWGAJLGRNFX-BRMAYCPVSA-N. The full InChI is InChI=1S/C37H40Cl2F2N4O4/c1-22-37(21-42,28-13-12-24(38)19-30(28)40)31(27-10-7-11-29(39)32(27)41)33(45(22)20-23-8-6-9-26(18-23)48-5)34(46)43-25-14-16-44(17-15-25)35(47)49-36(2,3)4/h6-13,18-19,22,25,31,33H,14-17,20H2,1-5H3,(H,43,46)/t22?,31-,33+,37+/m0/s1.
What are the key properties of tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 713.65 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58046968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).