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

C33H40Cl2F2N4O3 — CID 59249605

IUPAC2-[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
SMILESCC(O)CNC(=O)CC1CCN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C33H40Cl2F2N4O3/c1-19(42)17-39-27(43)14-20-10-12-41(13-11-20)31(44)30-28(22-6-5-7-24(35)29(22)37)33(18-38,26(40-30)16-32(2,3)4)23-9-8-21(34)15-25(23)36/h5-9,15,19-20,26,28,30,40,42H,10-14,16-17H2,1-4H3,(H,39,43)/t19?,26-,28-,30+,33-/m0/s1
InChIKeyWQWRCVJMBLIGGI-ZTASBEDKSA-N
MW649.61 g/mol
LogP5.72
Rot. Bonds8

About 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

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 (PubChem CID 59249605) has the molecular formula C33H40Cl2F2N4O3 and a molecular weight of 649.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59249605
Molecular FormulaC33H40Cl2F2N4O3
Molecular Weight649.61 g/mol
Exact Mass648.24
IUPAC Name2-[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
SMILESCC(O)CNC(=O)CC1CCN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C33H40Cl2F2N4O3/c1-19(42)17-39-27(43)14-20-10-12-41(13-11-20)31(44)30-28(22-6-5-7-24(35)29(22)37)33(18-38,26(40-30)16-32(2,3)4)23-9-8-21(34)15-25(23)36/h5-9,15,19-20,26,28,30,40,42H,10-14,16-17H2,1-4H3,(H,39,43)/t19?,26-,28-,30+,33-/m0/s1
InChIKeyWQWRCVJMBLIGGI-ZTASBEDKSA-N
XLogP5.72
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[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
(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
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410
(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
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide
CID 150856287
N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
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
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690
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]methyl]-2-hydroxybenzoic acid
CID 53357488
2-[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]phenyl]acetic acid
CID 59249266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CNC(=O)CC1CCN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)CC1.
What is the InChIKey of 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?
The InChIKey is WQWRCVJMBLIGGI-ZTASBEDKSA-N. The full InChI is InChI=1S/C33H40Cl2F2N4O3/c1-19(42)17-39-27(43)14-20-10-12-41(13-11-20)31(44)30-28(22-6-5-7-24(35)29(22)37)33(18-38,26(40-30)16-32(2,3)4)23-9-8-21(34)15-25(23)36/h5-9,15,19-20,26,28,30,40,42H,10-14,16-17H2,1-4H3,(H,39,43)/t19?,26-,28-,30+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 649.61 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59249605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).