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

C25H29F3N4O3 — CID 46944854

IUPACN-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cnccc1C1CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C25H29F3N4O3/c1-35-22-12-29-10-9-21(22)16-5-7-20(8-6-16)32-14-19(15-32)31-23(33)13-30-24(34)17-3-2-4-18(11-17)25(26,27)28/h2-4,9-12,16,19-20H,5-8,13-15H2,1H3,(H,30,34)(H,31,33)
InChIKeyJBYSLYJGZMRBFN-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.37
Rot. Bonds7

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

N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46944854) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46944854
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC NameN-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cnccc1C1CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C25H29F3N4O3/c1-35-22-12-29-10-9-21(22)16-5-7-20(8-6-16)32-14-19(15-32)31-23(33)13-30-24(34)17-3-2-4-18(11-17)25(26,27)28/h2-4,9-12,16,19-20H,5-8,13-15H2,1H3,(H,30,34)(H,31,33)
InChIKeyJBYSLYJGZMRBFN-UHFFFAOYSA-N
XLogP3.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.37
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-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46944854) is N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1cnccc1C1CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JBYSLYJGZMRBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-35-22-12-29-10-9-21(22)16-5-7-20(8-6-16)32-14-19(15-32)31-23(33)13-30-24(34)17-3-2-4-18(11-17)25(26,27)28/h2-4,9-12,16,19-20H,5-8,13-15H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.53 g/mol, XLogP of 3.37, 7 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-4-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46944854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).