[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate

C35H36Cl2F2N4O3 — CID 70941931

IUPAC[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate
SMILESCC(C)(C)C[C@@H]1N[C@H](OC(=O)NC2CCN(C(=O)c3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C35H36Cl2F2N4O3/c1-34(2,3)19-28-35(20-40,25-13-12-22(36)18-27(25)38)29(24-10-7-11-26(37)30(24)39)31(42-28)46-33(45)41-23-14-16-43(17-15-23)32(44)21-8-5-4-6-9-21/h4-13,18,23,28-29,31,42H,14-17,19H2,1-3H3,(H,41,45)/t28-,29-,31+,35-/m0/s1
InChIKeyGCNBZZWLXYMVLF-JNHBBQSGSA-N
MW669.60 g/mol
LogP7.58
Rot. Bonds6

About [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate

[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate (PubChem CID 70941931) has the molecular formula C35H36Cl2F2N4O3 and a molecular weight of 669.60 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate
PubChem CID70941931
Molecular FormulaC35H36Cl2F2N4O3
Molecular Weight669.60 g/mol
Exact Mass668.21
IUPAC Name[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate
SMILESCC(C)(C)C[C@@H]1N[C@H](OC(=O)NC2CCN(C(=O)c3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C35H36Cl2F2N4O3/c1-34(2,3)19-28-35(20-40,25-13-12-22(36)18-27(25)38)29(24-10-7-11-26(37)30(24)39)31(42-28)46-33(45)41-23-14-16-43(17-15-23)32(44)21-8-5-4-6-9-21/h4-13,18,23,28-29,31,42H,14-17,19H2,1-3H3,(H,41,45)/t28-,29-,31+,35-/m0/s1
InChIKeyGCNBZZWLXYMVLF-JNHBBQSGSA-N
XLogP7.58
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.60
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate with MolForge

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Related Compounds

[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate
CID 70941650
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 68619045
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
3-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 148936526
[1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate
CID 151854621
2-[1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-N-(2-hydroxypropyl)acetamide
CID 59249605
4-[[(2R,3S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 140681907
4-[[(2R,3R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 126969373
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbenzoic acid
CID 59369763
[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate
CID 89120461

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate?
The IUPAC name of [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate (CID 70941931) is [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate.
What is the SMILES notation for [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate?
The canonical SMILES for [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate is CC(C)(C)C[C@@H]1N[C@H](OC(=O)NC2CCN(C(=O)c3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate?
The InChIKey is GCNBZZWLXYMVLF-JNHBBQSGSA-N. The full InChI is InChI=1S/C35H36Cl2F2N4O3/c1-34(2,3)19-28-35(20-40,25-13-12-22(36)18-27(25)38)29(24-10-7-11-26(37)30(24)39)31(42-28)46-33(45)41-23-14-16-43(17-15-23)32(44)21-8-5-4-6-9-21/h4-13,18,23,28-29,31,42H,14-17,19H2,1-3H3,(H,41,45)/t28-,29-,31+,35-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate?
[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate has a molecular weight of 669.60 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate is sourced from PubChem (CID 70941931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).