N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide

C52H62F6N8O6 — CID 90924562

IUPACN-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C)C3)CC2)cn1.Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C)C3)CC2)cn1
InChIInChI=1S/2C26H31F3N4O3/c2*1-16-3-5-18(26(27,28)29)11-22(16)24(35)31-13-23(34)32-20-14-33(15-20)21-7-9-25(36,10-8-21)19-6-4-17(2)30-12-19/h2*3-6,11-12,20-21,36H,7-10,13-15H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyPIENYXBZABOKEF-UHFFFAOYSA-N
MW1009.11 g/mol
LogP6.16
Rot. Bonds12

About N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide

N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 90924562) has the molecular formula C52H62F6N8O6 and a molecular weight of 1009.11 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID90924562
Molecular FormulaC52H62F6N8O6
Molecular Weight1009.11 g/mol
Exact Mass1008.47
IUPAC NameN-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C)C3)CC2)cn1.Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C)C3)CC2)cn1
InChIInChI=1S/2C26H31F3N4O3/c2*1-16-3-5-18(26(27,28)29)11-22(16)24(35)31-13-23(34)32-20-14-33(15-20)21-7-9-25(36,10-8-21)19-6-4-17(2)30-12-19/h2*3-6,11-12,20-21,36H,7-10,13-15H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyPIENYXBZABOKEF-UHFFFAOYSA-N
XLogP6.16
TPSA189.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.11
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11330529
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-4-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387511
N-({1-[4-(6-Fluoro-pyridin-3-yl)-4-hydroxy-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46241719
N-({1-[4-(6-Cyano-pyridin-3-yl)-4-hydroxy-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46241720
N-({1-[4-Hydroxy-4-(6-methyl-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46241826
N-{[1-(4-Hydroxy-4-pyridin-3-yl-cyclohexyl)-azetidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 46241829
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396999
2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]pyridin-3-yl]benzamide
CID 11169430
3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]pyridin-3-yl]benzamide
CID 11284943
N-[2-[(3S)-3-[[4-hydroxy-4-[5-[2-(hydroxymethyl)phenyl]pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387802
N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)pyridin-2-yl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11422102
3-Fluoro-N-({1-[4-hydroxy-4-(6-methyl-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-5-trifluoromethyl-benzamide
CID 46241220

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide (CID 90924562) is N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide is Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C)C3)CC2)cn1.Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C)C3)CC2)cn1.
What is the InChIKey of N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is PIENYXBZABOKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31F3N4O3/c2*1-16-3-5-18(26(27,28)29)11-22(16)24(35)31-13-23(34)32-20-14-33(15-20)21-7-9-25(36,10-8-21)19-6-4-17(2)30-12-19/h2*3-6,11-12,20-21,36H,7-10,13-15H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide?
N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 1009.11 g/mol, XLogP of 6.16, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90924562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).