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

C26H28F6N4O3 — CID 46241221

IUPACN-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C3)CC2)cn1
InChIInChI=1S/C26H28F6N4O3/c1-15-2-3-17(11-33-15)24(39)8-6-19(7-9-24)36-13-18(14-36)35-22(37)12-34-23(38)20-10-16(25(27,28)29)4-5-21(20)26(30,31)32/h2-5,10-11,18-19,39H,6-9,12-14H2,1H3,(H,34,38)(H,35,37)
InChIKeyKHGHMRUXKWKGCB-UHFFFAOYSA-N
MW558.52 g/mol
LogP3.79
Rot. Bonds6

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

N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide (PubChem CID 46241221) has the molecular formula C26H28F6N4O3 and a molecular weight of 558.52 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide
PubChem CID46241221
Molecular FormulaC26H28F6N4O3
Molecular Weight558.52 g/mol
Exact Mass558.21
IUPAC NameN-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C3)CC2)cn1
InChIInChI=1S/C26H28F6N4O3/c1-15-2-3-17(11-33-15)24(39)8-6-19(7-9-24)36-13-18(14-36)35-22(37)12-34-23(38)20-10-16(25(27,28)29)4-5-21(20)26(30,31)32/h2-5,10-11,18-19,39H,6-9,12-14H2,1H3,(H,34,38)(H,35,37)
InChIKeyKHGHMRUXKWKGCB-UHFFFAOYSA-N
XLogP3.79
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-2,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide (CID 46241221) is N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(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]-2,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide is Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)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]-2,5-bis(trifluoromethyl)benzamide?
The InChIKey is KHGHMRUXKWKGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N4O3/c1-15-2-3-17(11-33-15)24(39)8-6-19(7-9-24)36-13-18(14-36)35-22(37)12-34-23(38)20-10-16(25(27,28)29)4-5-21(20)26(30,31)32/h2-5,10-11,18-19,39H,6-9,12-14H2,1H3,(H,34,38)(H,35,37).
What are the key properties of N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide?
N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2,5-bis(trifluoromethyl)benzamide has a molecular weight of 558.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46241221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).