(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C27H26F6N4O3 — CID 73442310

IUPAC(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-fluoro-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)c2cccc(F)c2NC1=O
InChIInChI=1S/C27H26F6N4O3/c28-19-8-4-7-17-20(15-5-2-1-3-6-15)35-23(25(40)36-21(17)19)37-24(39)16(9-10-27(31,32)33)18(22(34)38)11-14-12-26(29,30)13-14/h1-8,14,16,18,23H,9-13H2,(H2,34,38)(H,36,40)(H,37,39)/t16-,18+,23-/m1/s1
InChIKeyOYVNZMZRYVSNQD-WLENULPWSA-N
MW568.52 g/mol
LogP4.55
Rot. Bonds9

About (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-fluoro-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)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442310) has the molecular formula C27H26F6N4O3 and a molecular weight of 568.52 g/mol. Its IUPAC name is (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-fluoro-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)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442310
Molecular FormulaC27H26F6N4O3
Molecular Weight568.52 g/mol
Exact Mass568.19
IUPAC Name(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-fluoro-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)c2cccc(F)c2NC1=O
InChIInChI=1S/C27H26F6N4O3/c28-19-8-4-7-17-20(15-5-2-1-3-6-15)35-23(25(40)36-21(17)19)37-24(39)16(9-10-27(31,32)33)18(22(34)38)11-14-12-26(29,30)13-14/h1-8,14,16,18,23H,9-13H2,(H2,34,38)(H,36,40)(H,37,39)/t16-,18+,23-/m1/s1
InChIKeyOYVNZMZRYVSNQD-WLENULPWSA-N
XLogP4.55
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 54.55
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)-9-fluoro-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)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442310) is (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-fluoro-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)-9-fluoro-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)-9-fluoro-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)c2cccc(F)c2NC1=O.
What is the InChIKey of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is OYVNZMZRYVSNQD-WLENULPWSA-N. The full InChI is InChI=1S/C27H26F6N4O3/c28-19-8-4-7-17-20(15-5-2-1-3-6-15)35-23(25(40)36-21(17)19)37-24(39)16(9-10-27(31,32)33)18(22(34)38)11-14-12-26(29,30)13-14/h1-8,14,16,18,23H,9-13H2,(H2,34,38)(H,36,40)(H,37,39)/t16-,18+,23-/m1/s1.
What are the key properties of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-fluoro-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)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 568.52 g/mol, XLogP of 4.55, 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)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).