2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide

C24H37ClN4O3 — CID 167549746

IUPAC2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide
SMILESCC(C)C(C)(O)C(=O)N1CCC(N2CC[C@H](Nc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1
InChIInChI=1S/C24H37ClN4O3/c1-16(2)24(3,32)23(31)28-12-9-19(10-13-28)29-11-8-18(15-29)26-17-6-7-20(21(25)14-17)22(30)27(4)5/h6-7,14,16,18-19,26,32H,8-13,15H2,1-5H3/t18-,24?/m0/s1
InChIKeyIVVPNYYJEOSTEU-VEXWJQHLSA-N
MW465.04 g/mol
LogP2.93
Rot. Bonds6

About 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide

2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide (PubChem CID 167549746) has the molecular formula C24H37ClN4O3 and a molecular weight of 465.04 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide
PubChem CID167549746
Molecular FormulaC24H37ClN4O3
Molecular Weight465.04 g/mol
Exact Mass464.26
IUPAC Name2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide
SMILESCC(C)C(C)(O)C(=O)N1CCC(N2CC[C@H](Nc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1
InChIInChI=1S/C24H37ClN4O3/c1-16(2)24(3,32)23(31)28-12-9-19(10-13-28)29-11-8-18(15-29)26-17-6-7-20(21(25)14-17)22(30)27(4)5/h6-7,14,16,18-19,26,32H,8-13,15H2,1-5H3/t18-,24?/m0/s1
InChIKeyIVVPNYYJEOSTEU-VEXWJQHLSA-N
XLogP2.93
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.04
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
CID 167587543
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167619136
2-chloro-N,N-dimethyl-4-[[1-[1-[1-(trifluoromethyl)cyclopentanecarbonyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030737
2-chloro-4-[[1-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 166085122
2-chloro-N,N-dimethyl-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;hydrochloride
CID 166030777
4-[[1-(azetidin-3-yl)azetidin-3-yl]amino]-2-chloro-N,N-dimethylbenzamide
CID 166030872
2-chloro-4-[2-[(3R)-1-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]pyrrolidin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 166084917
tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166030591
2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide
CID 167618341
1-[4-[3-[3-chloro-4-(3-methylazetidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 167695461
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167595369
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane
CID 167549708

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide (CID 167549746) is 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide is CC(C)C(C)(O)C(=O)N1CCC(N2CC[C@H](Nc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is IVVPNYYJEOSTEU-VEXWJQHLSA-N. The full InChI is InChI=1S/C24H37ClN4O3/c1-16(2)24(3,32)23(31)28-12-9-19(10-13-28)29-11-8-18(15-29)26-17-6-7-20(21(25)14-17)22(30)27(4)5/h6-7,14,16,18-19,26,32H,8-13,15H2,1-5H3/t18-,24?/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide?
2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 465.04 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 167549746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).