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

C23H22F3N3O2 — CID 118255614

IUPAC(1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CNCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)17-5-7-18(8-6-17)29-11-10-27-13-16-12-15(4-9-21(16)29)19-2-1-3-20(28-19)22(31)14-30/h1-9,12,22,27,30-31H,10-11,13-14H2/t22-/m1/s1
InChIKeyTWCUCOUSUASXSV-JOCHJYFZSA-N
MW429.44 g/mol
LogP4.03
Rot. Bonds4

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

(1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 118255614) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID118255614
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name(1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CNCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)17-5-7-18(8-6-17)29-11-10-27-13-16-12-15(4-9-21(16)29)19-2-1-3-20(28-19)22(31)14-30/h1-9,12,22,27,30-31H,10-11,13-14H2/t22-/m1/s1
InChIKeyTWCUCOUSUASXSV-JOCHJYFZSA-N
XLogP4.03
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (CID 118255614) is (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2ccc3c(c2)CNCCN3c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is TWCUCOUSUASXSV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c24-23(25,26)17-5-7-18(8-6-17)29-11-10-27-13-16-12-15(4-9-21(16)29)19-2-1-3-20(28-19)22(31)14-30/h1-9,12,22,27,30-31H,10-11,13-14H2/t22-/m1/s1.
What are the key properties of (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 429.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[1-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 118255614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).