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

C25H29F3N4O4 — CID 66749994

IUPACN-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2(O)CCC(N(C(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C3CNC3)CC2)cn1
InChIInChI=1S/C25H29F3N4O4/c1-36-21-6-5-18(12-30-21)24(35)9-7-19(8-10-24)32(20-13-29-14-20)22(33)15-31-23(34)16-3-2-4-17(11-16)25(26,27)28/h2-6,11-12,19-20,29,35H,7-10,13-15H2,1H3,(H,31,34)
InChIKeyOOJGYENTKATZHW-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.47
Rot. Bonds7

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

N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66749994) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID66749994
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC NameN-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C2(O)CCC(N(C(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C3CNC3)CC2)cn1
InChIInChI=1S/C25H29F3N4O4/c1-36-21-6-5-18(12-30-21)24(35)9-7-19(8-10-24)32(20-13-29-14-20)22(33)15-31-23(34)16-3-2-4-17(11-16)25(26,27)28/h2-6,11-12,19-20,29,35H,7-10,13-15H2,1H3,(H,31,34)
InChIKeyOOJGYENTKATZHW-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-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66749994) is N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ccc(C2(O)CCC(N(C(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C3CNC3)CC2)cn1.
What is the InChIKey of N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OOJGYENTKATZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-36-21-6-5-18(12-30-21)24(35)9-7-19(8-10-24)32(20-13-29-14-20)22(33)15-31-23(34)16-3-2-4-17(11-16)25(26,27)28/h2-6,11-12,19-20,29,35H,7-10,13-15H2,1H3,(H,31,34).
What are the key properties of N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]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-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66749994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).