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

C31H33F3N4O4 — CID 59361581

IUPACN-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccc(OCc4ccccc4)nc3)CC2)C1
InChIInChI=1S/C31H33F3N4O4/c32-31(33,34)23-8-4-7-22(15-23)29(40)36-17-27(39)37-25-18-38(19-25)26-11-13-30(41,14-12-26)24-9-10-28(35-16-24)42-20-21-5-2-1-3-6-21/h1-10,15-16,25-26,41H,11-14,17-20H2,(H,36,40)(H,37,39)
InChIKeyZANJZJBDDFRADE-UHFFFAOYSA-N
MW582.62 g/mol
LogP4.04
Rot. Bonds9

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

N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 59361581) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID59361581
Molecular FormulaC31H33F3N4O4
Molecular Weight582.62 g/mol
Exact Mass582.25
IUPAC NameN-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccc(OCc4ccccc4)nc3)CC2)C1
InChIInChI=1S/C31H33F3N4O4/c32-31(33,34)23-8-4-7-22(15-23)29(40)36-17-27(39)37-25-18-38(19-25)26-11-13-30(41,14-12-26)24-9-10-28(35-16-24)42-20-21-5-2-1-3-6-21/h1-10,15-16,25-26,41H,11-14,17-20H2,(H,36,40)(H,37,39)
InChIKeyZANJZJBDDFRADE-UHFFFAOYSA-N
XLogP4.04
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 59361581) is N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccc(OCc4ccccc4)nc3)CC2)C1.
What is the InChIKey of N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZANJZJBDDFRADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c32-31(33,34)23-8-4-7-22(15-23)29(40)36-17-27(39)37-25-18-38(19-25)26-11-13-30(41,14-12-26)24-9-10-28(35-16-24)42-20-21-5-2-1-3-6-21/h1-10,15-16,25-26,41H,11-14,17-20H2,(H,36,40)(H,37,39).
What are the key properties of N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 582.62 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59361581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).