(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C27H27F5N4O3 — CID 73442433

IUPAC(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C27H27F5N4O3/c28-26(29)13-15(14-26)12-19(22(33)37)17(10-11-27(30,31)32)24(38)36-23-25(39)34-20-9-5-4-8-18(20)21(35-23)16-6-2-1-3-7-16/h1-9,15,17,19,23H,10-14H2,(H2,33,37)(H,34,39)(H,36,38)/t17-,19+,23-/m1/s1
InChIKeySBOWAFOVKLYUOM-HFJQGTKSSA-N
MW550.53 g/mol
LogP4.41
Rot. Bonds9

About (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442433) has the molecular formula C27H27F5N4O3 and a molecular weight of 550.53 g/mol. Its IUPAC name is (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442433
Molecular FormulaC27H27F5N4O3
Molecular Weight550.53 g/mol
Exact Mass550.20
IUPAC Name(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C27H27F5N4O3/c28-26(29)13-15(14-26)12-19(22(33)37)17(10-11-27(30,31)32)24(38)36-23-25(39)34-20-9-5-4-8-18(20)21(35-23)16-6-2-1-3-7-16/h1-9,15,17,19,23H,10-14H2,(H2,33,37)(H,34,39)(H,36,38)/t17-,19+,23-/m1/s1
InChIKeySBOWAFOVKLYUOM-HFJQGTKSSA-N
XLogP4.41
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442433) is (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is SBOWAFOVKLYUOM-HFJQGTKSSA-N. The full InChI is InChI=1S/C27H27F5N4O3/c28-26(29)13-15(14-26)12-19(22(33)37)17(10-11-27(30,31)32)24(38)36-23-25(39)34-20-9-5-4-8-18(20)21(35-23)16-6-2-1-3-7-16/h1-9,15,17,19,23H,10-14H2,(H2,33,37)(H,34,39)(H,36,38)/t17-,19+,23-/m1/s1.
What are the key properties of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 550.53 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).