(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C25H26F6N4O3 — CID 162716845

IUPAC(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)C2=C(CCC=C2)NC1=O
InChIInChI=1S/C25H26F6N4O3/c26-24(27,28)12-10-15(20(32)36)16(11-13-25(29,30)31)22(37)35-21-23(38)33-18-9-5-4-8-17(18)19(34-21)14-6-2-1-3-7-14/h1-4,6-8,15-16,21H,5,9-13H2,(H2,32,36)(H,33,38)(H,35,37)/t15-,16+,21+/m0/s1
InChIKeySGMDPYFLFYUTOG-GCKMJXCFSA-N
MW544.50 g/mol
LogP4.05
Rot. Bonds9

About (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 162716845) has the molecular formula C25H26F6N4O3 and a molecular weight of 544.50 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
PubChem CID162716845
Molecular FormulaC25H26F6N4O3
Molecular Weight544.50 g/mol
Exact Mass544.19
IUPAC Name(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)C2=C(CCC=C2)NC1=O
InChIInChI=1S/C25H26F6N4O3/c26-24(27,28)12-10-15(20(32)36)16(11-13-25(29,30)31)22(37)35-21-23(38)33-18-9-5-4-8-17(18)19(34-21)14-6-2-1-3-7-14/h1-4,6-8,15-16,21H,5,9-13H2,(H2,32,36)(H,33,38)(H,35,37)/t15-,16+,21+/m0/s1
InChIKeySGMDPYFLFYUTOG-GCKMJXCFSA-N
XLogP4.05
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 162716845) is (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)C2=C(CCC=C2)NC1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is SGMDPYFLFYUTOG-GCKMJXCFSA-N. The full InChI is InChI=1S/C25H26F6N4O3/c26-24(27,28)12-10-15(20(32)36)16(11-13-25(29,30)31)22(37)35-21-23(38)33-18-9-5-4-8-17(18)19(34-21)14-6-2-1-3-7-14/h1-4,6-8,15-16,21H,5,9-13H2,(H2,32,36)(H,33,38)(H,35,37)/t15-,16+,21+/m0/s1.
What are the key properties of (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 544.50 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 162716845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).