(1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol

C27H28F3N3O2 — CID 118255669

IUPAC(1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(CC2CC2)CCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3N3O2/c28-27(29,30)21-7-9-22(10-8-21)33-13-12-32(15-18-4-5-18)16-20-14-19(6-11-25(20)33)23-2-1-3-24(31-23)26(35)17-34/h1-3,6-11,14,18,26,34-35H,4-5,12-13,15-17H2/t26-/m1/s1
InChIKeyOTLFVFMAOBMXOK-AREMUKBSSA-N
MW483.53 g/mol
LogP5.16
Rot. Bonds6

About (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 118255669) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID118255669
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Name(1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(CC2CC2)CCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3N3O2/c28-27(29,30)21-7-9-22(10-8-21)33-13-12-32(15-18-4-5-18)16-20-14-19(6-11-25(20)33)23-2-1-3-24(31-23)26(35)17-34/h1-3,6-11,14,18,26,34-35H,4-5,12-13,15-17H2/t26-/m1/s1
InChIKeyOTLFVFMAOBMXOK-AREMUKBSSA-N
XLogP5.16
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (CID 118255669) is (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(CC2CC2)CCN3c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is OTLFVFMAOBMXOK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c28-27(29,30)21-7-9-22(10-8-21)33-13-12-32(15-18-4-5-18)16-20-14-19(6-11-25(20)33)23-2-1-3-24(31-23)26(35)17-34/h1-3,6-11,14,18,26,34-35H,4-5,12-13,15-17H2/t26-/m1/s1.
What are the key properties of (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 483.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 118255669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).