N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide

C29H30F3N3O4 — CID 45189926

IUPACN-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
SMILESCOc1cc(CN(C(=O)c2ccccc2C(F)(F)F)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1
InChIInChI=1S/C29H30F3N3O4/c1-38-26-18-20(12-13-25(26)39-17-14-21-8-4-6-15-33-21)19-35(24-11-5-7-16-34-27(24)36)28(37)22-9-2-3-10-23(22)29(30,31)32/h2-4,6,8-10,12-13,15,18,24H,5,7,11,14,16-17,19H2,1H3,(H,34,36)/t24-/m0/s1
InChIKeyBOWQLNVPTGFQQU-DEOSSOPVSA-N
MW541.57 g/mol
LogP5.04
Rot. Bonds9

About N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide

N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide (PubChem CID 45189926) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
PubChem CID45189926
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC NameN-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
SMILESCOc1cc(CN(C(=O)c2ccccc2C(F)(F)F)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1
InChIInChI=1S/C29H30F3N3O4/c1-38-26-18-20(12-13-25(26)39-17-14-21-8-4-6-15-33-21)19-35(24-11-5-7-16-34-27(24)36)28(37)22-9-2-3-10-23(22)29(30,31)32/h2-4,6,8-10,12-13,15,18,24H,5,7,11,14,16-17,19H2,1H3,(H,34,36)/t24-/m0/s1
InChIKeyBOWQLNVPTGFQQU-DEOSSOPVSA-N
XLogP5.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42484281
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
CID 42278052
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 45194158
2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 45225585
2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26336442
(2R)-N-cyclopropyl-N-[[4-methoxy-3-(2-pyridin-2-ylethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 42171769
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzamide
CID 47024721
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzamide
CID 42699399
N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 45237714
N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
CID 42699373
N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
CID 45214146

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide (CID 45189926) is N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide is COc1cc(CN(C(=O)c2ccccc2C(F)(F)F)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1.
What is the InChIKey of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is BOWQLNVPTGFQQU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-38-26-18-20(12-13-25(26)39-17-14-21-8-4-6-15-33-21)19-35(24-11-5-7-16-34-27(24)36)28(37)22-9-2-3-10-23(22)29(30,31)32/h2-4,6,8-10,12-13,15,18,24H,5,7,11,14,16-17,19H2,1H3,(H,34,36)/t24-/m0/s1.
What are the key properties of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide?
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 541.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 45189926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).