1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one

C24H17ClF6N2O2 — CID 11540836

IUPAC1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCC1CN(c2ccc(O)cc2)c2cc(Cl)ccc2N(c2cc(C(F)(F)F)ccc2C(F)(F)F)C1=O
InChIInChI=1S/C24H17ClF6N2O2/c1-13-12-32(16-4-6-17(34)7-5-16)21-11-15(25)3-9-19(21)33(22(13)35)20-10-14(23(26,27)28)2-8-18(20)24(29,30)31/h2-11,13,34H,12H2,1H3
InChIKeyRPFVCJDQRCUGLR-UHFFFAOYSA-N
MW514.85 g/mol
LogP7.54
Rot. Bonds2

About 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one

1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11540836) has the molecular formula C24H17ClF6N2O2 and a molecular weight of 514.85 g/mol. Its IUPAC name is 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID11540836
Molecular FormulaC24H17ClF6N2O2
Molecular Weight514.85 g/mol
Exact Mass514.09
IUPAC Name1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCC1CN(c2ccc(O)cc2)c2cc(Cl)ccc2N(c2cc(C(F)(F)F)ccc2C(F)(F)F)C1=O
InChIInChI=1S/C24H17ClF6N2O2/c1-13-12-32(16-4-6-17(34)7-5-16)21-11-15(25)3-9-19(21)33(22(13)35)20-10-14(23(26,27)28)2-8-18(20)24(29,30)31/h2-11,13,34H,12H2,1H3
InChIKeyRPFVCJDQRCUGLR-UHFFFAOYSA-N
XLogP7.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 11519154
1-(5-chloro-2-hydroxyphenyl)-3,4-dihydroxy-6-(trifluoromethyl)-3H-quinoxalin-2-one
CID 67784805
1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686213
1-(4-chloro-2-fluorophenyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465270
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid
CID 79530261
(1R,2R,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1351973
1-(5-chloro-2-hydroxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 20727648
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-4-one
CID 63668791
1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole
CID 163282297
7-chloro-5-(4-hydroxyphenyl)-1-quinolin-2-yl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 11502552
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
CID 102882511

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one (CID 11540836) is 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one is CC1CN(c2ccc(O)cc2)c2cc(Cl)ccc2N(c2cc(C(F)(F)F)ccc2C(F)(F)F)C1=O.
What is the InChIKey of 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is RPFVCJDQRCUGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N2O2/c1-13-12-32(16-4-6-17(34)7-5-16)21-11-15(25)3-9-19(21)33(22(13)35)20-10-14(23(26,27)28)2-8-18(20)24(29,30)31/h2-11,13,34H,12H2,1H3.
What are the key properties of 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 514.85 g/mol, XLogP of 7.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11540836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).