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

C26H31F3N4O3 — CID 59541132

IUPACN-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccnc1CC1CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C26H31F3N4O3/c1-36-23-6-3-11-30-22(23)12-17-7-9-21(10-8-17)33-15-20(16-33)32-24(34)14-31-25(35)18-4-2-5-19(13-18)26(27,28)29/h2-6,11,13,17,20-21H,7-10,12,14-16H2,1H3,(H,31,35)(H,32,34)
InChIKeyXZSKEMYKMAECDH-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.44
Rot. Bonds8

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

N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 59541132) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID59541132
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC NameN-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccnc1CC1CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C26H31F3N4O3/c1-36-23-6-3-11-30-22(23)12-17-7-9-21(10-8-17)33-15-20(16-33)32-24(34)14-31-25(35)18-4-2-5-19(13-18)26(27,28)29/h2-6,11,13,17,20-21H,7-10,12,14-16H2,1H3,(H,31,35)(H,32,34)
InChIKeyXZSKEMYKMAECDH-UHFFFAOYSA-N
XLogP3.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 59541132) is N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1cccnc1CC1CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XZSKEMYKMAECDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-36-23-6-3-11-30-22(23)12-17-7-9-21(10-8-17)33-15-20(16-33)32-24(34)14-31-25(35)18-4-2-5-19(13-18)26(27,28)29/h2-6,11,13,17,20-21H,7-10,12,14-16H2,1H3,(H,31,35)(H,32,34).
What are the key properties of N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-[(3-methoxy-2-pyridinyl)methyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59541132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).