2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide

C31H33F3N4O2 — CID 175240240

IUPAC2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide
SMILESCCC(O)C(CC1CC1)C(=O)NC1CN(Cc2cccnc2)c2ccccc2C(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C31H33F3N4O2/c1-2-27(39)25(16-20-9-10-20)30(40)37-28-19-38(18-21-6-5-15-35-17-21)26-8-4-3-7-24(26)29(36-28)22-11-13-23(14-12-22)31(32,33)34/h3-8,11-15,17,20,25,27-28,39H,2,9-10,16,18-19H2,1H3,(H,37,40)
InChIKeyWZWVNCFDCWFBTP-UHFFFAOYSA-N
MW550.63 g/mol
LogP5.59
Rot. Bonds9

About 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide

2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide (PubChem CID 175240240) has the molecular formula C31H33F3N4O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide
PubChem CID175240240
Molecular FormulaC31H33F3N4O2
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Name2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide
SMILESCCC(O)C(CC1CC1)C(=O)NC1CN(Cc2cccnc2)c2ccccc2C(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C31H33F3N4O2/c1-2-27(39)25(16-20-9-10-20)30(40)37-28-19-38(18-21-6-5-15-35-17-21)26-8-4-3-7-24(26)29(36-28)22-11-13-23(14-12-22)31(32,33)34/h3-8,11-15,17,20,25,27-28,39H,2,9-10,16,18-19H2,1H3,(H,37,40)
InChIKeyWZWVNCFDCWFBTP-UHFFFAOYSA-N
XLogP5.59
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide?
The IUPAC name of 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide (CID 175240240) is 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide?
The canonical SMILES for 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide is CCC(O)C(CC1CC1)C(=O)NC1CN(Cc2cccnc2)c2ccccc2C(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide?
The InChIKey is WZWVNCFDCWFBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O2/c1-2-27(39)25(16-20-9-10-20)30(40)37-28-19-38(18-21-6-5-15-35-17-21)26-8-4-3-7-24(26)29(36-28)22-11-13-23(14-12-22)31(32,33)34/h3-8,11-15,17,20,25,27-28,39H,2,9-10,16,18-19H2,1H3,(H,37,40).
What are the key properties of 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide?
2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide has a molecular weight of 550.63 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-3-hydroxy-N-[1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]pentanamide is sourced from PubChem (CID 175240240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).