2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide

C24H31ClN4O2 — CID 25097541

IUPAC2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N1CC(NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@H](O)C1
InChIInChI=1S/C24H31ClN4O2/c1-26-24(31)20-4-2-3-5-22(20)29-15-21(23(30)16-29)27-19-10-12-28(13-11-19)14-17-6-8-18(25)9-7-17/h2-9,19,21,23,27,30H,10-16H2,1H3,(H,26,31)/t21?,23-/m1/s1
InChIKeyZSEZKNAZYZDCGF-JFGZAKSSSA-N
MW442.99 g/mol
LogP2.50
Rot. Bonds6

About 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide

2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide (PubChem CID 25097541) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide
PubChem CID25097541
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N1CC(NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@H](O)C1
InChIInChI=1S/C24H31ClN4O2/c1-26-24(31)20-4-2-3-5-22(20)29-15-21(23(30)16-29)27-19-10-12-28(13-11-19)14-17-6-8-18(25)9-7-17/h2-9,19,21,23,27,30H,10-16H2,1H3,(H,26,31)/t21?,23-/m1/s1
InChIKeyZSEZKNAZYZDCGF-JFGZAKSSSA-N
XLogP2.50
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid
CID 71054633
2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid
CID 69173115
N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87722682
2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 69173207
[5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid
CID 69173148
2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 69172810
2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate
CID 69172803
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 25096298
[2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate
CID 87722493
(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 69173485
(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 25098388

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide?
The IUPAC name of 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide (CID 25097541) is 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide?
The canonical SMILES for 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide is CNC(=O)c1ccccc1N1CC(NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@H](O)C1.
What is the InChIKey of 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide?
The InChIKey is ZSEZKNAZYZDCGF-JFGZAKSSSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-26-24(31)20-4-2-3-5-22(20)29-15-21(23(30)16-29)27-19-10-12-28(13-11-19)14-17-6-8-18(25)9-7-17/h2-9,19,21,23,27,30H,10-16H2,1H3,(H,26,31)/t21?,23-/m1/s1.
What are the key properties of 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide?
2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide has a molecular weight of 442.99 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 25097541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).