4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide

C25H26Cl2F3N3O2 — CID 44545657

IUPAC4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H26Cl2F3N3O2/c1-32(23(34)17-4-7-21(27)20(12-17)25(28,29)30)22-14-33(24(35)16-8-10-31-11-9-16)13-19(22)15-2-5-18(26)6-3-15/h2-7,12,16,19,22,31H,8-11,13-14H2,1H3/t19-,22+/m0/s1
InChIKeyKXBGRMXKDINUNP-SIKLNZKXSA-N
MW528.40 g/mol
LogP5.08
Rot. Bonds4

About 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide

4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 44545657) has the molecular formula C25H26Cl2F3N3O2 and a molecular weight of 528.40 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID44545657
Molecular FormulaC25H26Cl2F3N3O2
Molecular Weight528.40 g/mol
Exact Mass527.14
IUPAC Name4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H26Cl2F3N3O2/c1-32(23(34)17-4-7-21(27)20(12-17)25(28,29)30)22-14-33(24(35)16-8-10-31-11-9-16)13-19(22)15-2-5-18(26)6-3-15/h2-7,12,16,19,22,31H,8-11,13-14H2,1H3/t19-,22+/m0/s1
InChIKeyKXBGRMXKDINUNP-SIKLNZKXSA-N
XLogP5.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 67025677
4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 58009313
4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 44545660
4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 67025679
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
CID 68930191
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 68931769
N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
CID 68935610
tert-butyl (3R,4R)-4-[[4-chloro-3-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 91488940
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
CID 91390539
N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 44545515
N-[4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241696

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide (CID 44545657) is 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is KXBGRMXKDINUNP-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H26Cl2F3N3O2/c1-32(23(34)17-4-7-21(27)20(12-17)25(28,29)30)22-14-33(24(35)16-8-10-31-11-9-16)13-19(22)15-2-5-18(26)6-3-15/h2-7,12,16,19,22,31H,8-11,13-14H2,1H3/t19-,22+/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide?
4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 528.40 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44545657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).