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

C49H54F6N8O6 — CID 90697036

IUPACN-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c(C2CC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CCC2c2ncccc2O)n1
InChIInChI=1S/C49H54F6N8O6/c1-69-43-17-16-37(28-10-12-35(13-11-28)62-24-33(25-62)59-41(65)22-57-46(67)29-5-2-7-31(19-29)48(50,51)52)44(61-43)39-21-36(14-15-38(39)45-40(64)9-4-18-56-45)63-26-34(27-63)60-42(66)23-58-47(68)30-6-3-8-32(20-30)49(53,54)55/h2-9,16-20,28,33-36,38-39,64H,10-15,21-27H2,1H3,(H,57,67)(H,58,68)(H,59,65)(H,60,66)
InChIKeyBPZAIPUBHCCRMR-UHFFFAOYSA-N
MW965.01 g/mol
LogP6.14
Rot. Bonds14

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

N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 90697036) has the molecular formula C49H54F6N8O6 and a molecular weight of 965.01 g/mol. Its IUPAC name is N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID90697036
Molecular FormulaC49H54F6N8O6
Molecular Weight965.01 g/mol
Exact Mass964.41
IUPAC NameN-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c(C2CC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CCC2c2ncccc2O)n1
InChIInChI=1S/C49H54F6N8O6/c1-69-43-17-16-37(28-10-12-35(13-11-28)62-24-33(25-62)59-41(65)22-57-46(67)29-5-2-7-31(19-29)48(50,51)52)44(61-43)39-21-36(14-15-38(39)45-40(64)9-4-18-56-45)63-26-34(27-63)60-42(66)23-58-47(68)30-6-3-8-32(20-30)49(53,54)55/h2-9,16-20,28,33-36,38-39,64H,10-15,21-27H2,1H3,(H,57,67)(H,58,68)(H,59,65)(H,60,66)
InChIKeyBPZAIPUBHCCRMR-UHFFFAOYSA-N
XLogP6.14
TPSA178.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.01
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-({1-[4-Hydroxy-4-(5-methoxy-pyridin-2-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46241609
N-({1-[4-(3-Methoxy-pyridin-4-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46944854
N-[2-[[1-[4-(5-hydroxypyridin-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46947816
(2S)-3-[5-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
CID 170587971
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid
CID 177893215
N-[2-[[1-[4-[(3-methoxypyridin-2-yl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59541132
N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)pyridin-2-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787274
N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)pyridin-2-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787754
N-[2-[azetidin-3-yl-[4-(3-methoxy-4-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68758563
N-[2-[[(3R)-3-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365888
N-[2-[[1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365894
N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;N-[2-[[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-(5-hydroxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 90726666

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 90697036) is N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c(C2CC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CCC2c2ncccc2O)n1.
What is the InChIKey of N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BPZAIPUBHCCRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F6N8O6/c1-69-43-17-16-37(28-10-12-35(13-11-28)62-24-33(25-62)59-41(65)22-57-46(67)29-5-2-7-31(19-29)48(50,51)52)44(61-43)39-21-36(14-15-38(39)45-40(64)9-4-18-56-45)63-26-34(27-63)60-42(66)23-58-47(68)30-6-3-8-32(20-30)49(53,54)55/h2-9,16-20,28,33-36,38-39,64H,10-15,21-27H2,1H3,(H,57,67)(H,58,68)(H,59,65)(H,60,66).
What are the key properties of N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 965.01 g/mol, XLogP of 6.14, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-[2-[2-(3-hydroxy-2-pyridinyl)-5-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-6-methoxy-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90697036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).