(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide

C24H27Cl2FN2O2 — CID 138646518

IUPAC(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)C1C(c2cccc(Cl)c2F)C[C@H](CO)N1CC1CCCC1
InChIInChI=1S/C24H27Cl2FN2O2/c25-16-7-3-8-17(11-16)28-24(31)23-20(19-9-4-10-21(26)22(19)27)12-18(14-30)29(23)13-15-5-1-2-6-15/h3-4,7-11,15,18,20,23,30H,1-2,5-6,12-14H2,(H,28,31)/t18-,20?,23?/m1/s1
InChIKeyMKOBVKIWWHOHGH-TWEIKEKHSA-N
MW465.40 g/mol
LogP5.48
Rot. Bonds6

About (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide

(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide (PubChem CID 138646518) has the molecular formula C24H27Cl2FN2O2 and a molecular weight of 465.40 g/mol. Its IUPAC name is (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide
PubChem CID138646518
Molecular FormulaC24H27Cl2FN2O2
Molecular Weight465.40 g/mol
Exact Mass464.14
IUPAC Name(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)C1C(c2cccc(Cl)c2F)C[C@H](CO)N1CC1CCCC1
InChIInChI=1S/C24H27Cl2FN2O2/c25-16-7-3-8-17(11-16)28-24(31)23-20(19-9-4-10-21(26)22(19)27)12-18(14-30)29(23)13-15-5-1-2-6-15/h3-4,7-11,15,18,20,23,30H,1-2,5-6,12-14H2,(H,28,31)/t18-,20?,23?/m1/s1
InChIKeyMKOBVKIWWHOHGH-TWEIKEKHSA-N
XLogP5.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
CID 145289480
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-(4-methylsulfonyl-2-nitrophenyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-2-carboxamide
CID 129271282
ethyl 2-[4-[(3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-2-[(3-chlorophenyl)carbamoyl]-1-(cyclopropylmethyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]anilino]acetate
CID 146426388
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
N-(3-chlorophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propanamide
CID 116637464
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 92642656
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide
CID 123587834
6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide
CID 123290379
N-(3-chlorophenyl)-3-cyclohexylpropanamide
CID 803651
(3R)-N-(3-chlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96590610
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide (CID 138646518) is (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide is O=C(Nc1cccc(Cl)c1)C1C(c2cccc(Cl)c2F)C[C@H](CO)N1CC1CCCC1.
What is the InChIKey of (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide?
The InChIKey is MKOBVKIWWHOHGH-TWEIKEKHSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O2/c25-16-7-3-8-17(11-16)28-24(31)23-20(19-9-4-10-21(26)22(19)27)12-18(14-30)29(23)13-15-5-1-2-6-15/h3-4,7-11,15,18,20,23,30H,1-2,5-6,12-14H2,(H,28,31)/t18-,20?,23?/m1/s1.
What are the key properties of (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide?
(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 465.40 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138646518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).