(4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C25H25F3N4O — CID 118125251

IUPAC(4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCCc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3NCC[C@H]2C)c1
InChIInChI=1S/C25H25F3N4O/c1-3-17-6-4-9-20(14-17)30-24(33)32-16(2)12-13-29-22-11-10-21(31-23(22)32)18-7-5-8-19(15-18)25(26,27)28/h4-11,14-16,29H,3,12-13H2,1-2H3,(H,30,33)/t16-/m1/s1
InChIKeyBGCUHELFSDASSH-MRXNPFEDSA-N
MW454.50 g/mol
LogP6.57
Rot. Bonds3

About (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

(4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118125251) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118125251
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name(4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCCc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3NCC[C@H]2C)c1
InChIInChI=1S/C25H25F3N4O/c1-3-17-6-4-9-20(14-17)30-24(33)32-16(2)12-13-29-22-11-10-21(31-23(22)32)18-7-5-8-19(15-18)25(26,27)28/h4-11,14-16,29H,3,12-13H2,1-2H3,(H,30,33)/t16-/m1/s1
InChIKeyBGCUHELFSDASSH-MRXNPFEDSA-N
XLogP6.57
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-methyl-N-(3-propylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118132970
(4S)-N-(4,5-dimethyl-1H-pyrrol-2-yl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 123330169
(4R)-4-methyl-N-quinoxalin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124707
(4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133070
(4R)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133077
N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine
CID 118124820
(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130436988
N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125184
N-(3-phenylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125146
(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437291
(4R)-4-methyl-7-phenyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125294
(4R)-7-(3-cyanophenyl)-4-methyl-N-pyrazin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124808

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118125251) is (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is CCc1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3NCC[C@H]2C)c1.
What is the InChIKey of (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is BGCUHELFSDASSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-3-17-6-4-9-20(14-17)30-24(33)32-16(2)12-13-29-22-11-10-21(31-23(22)32)18-7-5-8-19(15-18)25(26,27)28/h4-11,14-16,29H,3,12-13H2,1-2H3,(H,30,33)/t16-/m1/s1.
What are the key properties of (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
(4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 6.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118125251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).