[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone

C37H32F3N5O2 — CID 10211489

IUPAC[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
SMILESCc1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(c5ccncc5)CC4)n3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C37H32F3N5O2/c1-25-22-26(10-12-30(25)31-7-3-4-8-32(31)37(38,39)40)35(46)45-24-29-11-13-34(44(29)23-27-6-2-5-9-33(27)45)36(47)43-20-18-42(19-21-43)28-14-16-41-17-15-28/h2-17,22H,18-21,23-24H2,1H3
InChIKeyNOZUFDMZPBLWRA-UHFFFAOYSA-N
MW635.69 g/mol
LogP7.05
Rot. Bonds4

About [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone

[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (PubChem CID 10211489) has the molecular formula C37H32F3N5O2 and a molecular weight of 635.69 g/mol. Its IUPAC name is [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
PubChem CID10211489
Molecular FormulaC37H32F3N5O2
Molecular Weight635.69 g/mol
Exact Mass635.25
IUPAC Name[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
SMILESCc1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(c5ccncc5)CC4)n3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C37H32F3N5O2/c1-25-22-26(10-12-30(25)31-7-3-4-8-32(31)37(38,39)40)35(46)45-24-29-11-13-34(44(29)23-27-6-2-5-9-33(27)45)36(47)43-20-18-42(19-21-43)28-14-16-41-17-15-28/h2-17,22H,18-21,23-24H2,1H3
InChIKeyNOZUFDMZPBLWRA-UHFFFAOYSA-N
XLogP7.05
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The IUPAC name of [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (CID 10211489) is [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.
What is the SMILES notation for [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The canonical SMILES for [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is Cc1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(c5ccncc5)CC4)n3Cc3ccccc32)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The InChIKey is NOZUFDMZPBLWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N5O2/c1-25-22-26(10-12-30(25)31-7-3-4-8-32(31)37(38,39)40)35(46)45-24-29-11-13-34(44(29)23-27-6-2-5-9-33(27)45)36(47)43-20-18-42(19-21-43)28-14-16-41-17-15-28/h2-17,22H,18-21,23-24H2,1H3.
What are the key properties of [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone has a molecular weight of 635.69 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is sourced from PubChem (CID 10211489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).