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

C24H17ClF6N2O2 — CID 11519154

IUPAC1-[3,5-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)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H17ClF6N2O2/c1-13-12-32(17-3-5-19(34)6-4-17)21-11-16(25)2-7-20(21)33(22(13)35)18-9-14(23(26,27)28)8-15(10-18)24(29,30)31/h2-11,13,34H,12H2,1H3
InChIKeyFYYNRXMLZADPCP-UHFFFAOYSA-N
MW514.85 g/mol
LogP7.54
Rot. Bonds2

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

1-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11519154) has the molecular formula C24H17ClF6N2O2 and a molecular weight of 514.85 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID11519154
Molecular FormulaC24H17ClF6N2O2
Molecular Weight514.85 g/mol
Exact Mass514.09
IUPAC Name1-[3,5-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)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H17ClF6N2O2/c1-13-12-32(17-3-5-19(34)6-4-17)21-11-16(25)2-7-20(21)33(22(13)35)18-9-14(23(26,27)28)8-15(10-18)24(29,30)31/h2-11,13,34H,12H2,1H3
InChIKeyFYYNRXMLZADPCP-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-[2,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 11540836
1-(5-chloro-2-hydroxyphenyl)-3,4-dihydroxy-6-(trifluoromethyl)-3H-quinoxalin-2-one
CID 67784805
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657690
1-(5-chloro-2-hydroxyphenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 20727648
2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4225739
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 16918866
7-chloro-5-(4-hydroxyphenyl)-1-quinolin-2-yl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 11502552
1-(4-chloro-2-fluorophenyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465270
4-[4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenol
CID 141404881
1-(2-chloro-4-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 64787181
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4673764
1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2807570

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one (CID 11519154) is 1-[3,5-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-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-[3,5-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)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is FYYNRXMLZADPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N2O2/c1-13-12-32(17-3-5-19(34)6-4-17)21-11-16(25)2-7-20(21)33(22(13)35)18-9-14(23(26,27)28)8-15(10-18)24(29,30)31/h2-11,13,34H,12H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
1-[3,5-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-[3,5-bis(trifluoromethyl)phenyl]-7-chloro-5-(4-hydroxyphenyl)-3-methyl-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11519154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).