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

C25H29F3N4O4 — CID 46241509

IUPACN-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C25H29F3N4O4/c1-36-22-6-5-18(12-29-22)24(35)9-7-20(8-10-24)32-14-19(15-32)31-21(33)13-30-23(34)16-3-2-4-17(11-16)25(26,27)28/h2-6,11-12,19-20,35H,7-10,13-15H2,1H3,(H,30,34)(H,31,33)
InChIKeyFVPWVSLYNHVZAW-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.47
Rot. Bonds7

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

N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46241509) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46241509
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC NameN-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C25H29F3N4O4/c1-36-22-6-5-18(12-29-22)24(35)9-7-20(8-10-24)32-14-19(15-32)31-21(33)13-30-23(34)16-3-2-4-17(11-16)25(26,27)28/h2-6,11-12,19-20,35H,7-10,13-15H2,1H3,(H,30,34)(H,31,33)
InChIKeyFVPWVSLYNHVZAW-UHFFFAOYSA-N
XLogP2.47
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.47
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-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46241509) is N-[2-[[1-[4-hydroxy-4-(6-methoxy-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-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FVPWVSLYNHVZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-36-22-6-5-18(12-29-22)24(35)9-7-20(8-10-24)32-14-19(15-32)31-21(33)13-30-23(34)16-3-2-4-17(11-16)25(26,27)28/h2-6,11-12,19-20,35H,7-10,13-15H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 506.53 g/mol, XLogP of 2.47, 7 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-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).