2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide

C27H35ClN4O3 — CID 167619136

IUPAC2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
SMILESCc1cccc([C@](C)(O)C(=O)N2CCC(N3CC(Nc4ccc(C(=O)N(C)C)c(Cl)c4)C3)CC2)c1
InChIInChI=1S/C27H35ClN4O3/c1-18-6-5-7-19(14-18)27(2,35)26(34)31-12-10-22(11-13-31)32-16-21(17-32)29-20-8-9-23(24(28)15-20)25(33)30(3)4/h5-9,14-15,21-22,29,35H,10-13,16-17H2,1-4H3/t27-/m0/s1
InChIKeyVJTDDZDRXIINDC-MHZLTWQESA-N
MW499.06 g/mol
LogP3.35
Rot. Bonds6

About 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide

2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide (PubChem CID 167619136) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
PubChem CID167619136
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC Name2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
SMILESCc1cccc([C@](C)(O)C(=O)N2CCC(N3CC(Nc4ccc(C(=O)N(C)C)c(Cl)c4)C3)CC2)c1
InChIInChI=1S/C27H35ClN4O3/c1-18-6-5-7-19(14-18)27(2,35)26(34)31-12-10-22(11-13-31)32-16-21(17-32)29-20-8-9-23(24(28)15-20)25(33)30(3)4/h5-9,14-15,21-22,29,35H,10-13,16-17H2,1-4H3/t27-/m0/s1
InChIKeyVJTDDZDRXIINDC-MHZLTWQESA-N
XLogP3.35
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.35
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
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
2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167549746
(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
(2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167655209
(2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167616112
N,N-dimethyl-4-[[1-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030707
1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 167623814
(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
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
2-chloro-N,N-dimethyl-4-[[1-[1-[1-(trifluoromethyl)cyclopentanecarbonyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030737
2-chloro-N,N-dimethyl-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;hydrochloride
CID 166030777

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide (CID 167619136) is 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide is Cc1cccc([C@](C)(O)C(=O)N2CCC(N3CC(Nc4ccc(C(=O)N(C)C)c(Cl)c4)C3)CC2)c1.
What is the InChIKey of 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is VJTDDZDRXIINDC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-18-6-5-7-19(14-18)27(2,35)26(34)31-12-10-22(11-13-31)32-16-21(17-32)29-20-8-9-23(24(28)15-20)25(33)30(3)4/h5-9,14-15,21-22,29,35H,10-13,16-17H2,1-4H3/t27-/m0/s1.
What are the key properties of 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide?
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 499.06 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 167619136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).