(2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide

C31H32F6N4O4 — CID 73442312

IUPAC(2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](C1CCC(F)(F)CC1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2cccc(F)c2)c2cccc(OC3CC3)c2NC1=O
InChIInChI=1S/C31H32F6N4O4/c32-18-4-1-3-17(15-18)24-21-5-2-6-22(45-19-7-8-19)25(21)40-29(44)27(39-24)41-28(43)20(11-14-31(35,36)37)23(26(38)42)16-9-12-30(33,34)13-10-16/h1-6,15-16,19-20,23,27H,7-14H2,(H2,38,42)(H,40,44)(H,41,43)/t20?,23-,27+/m0/s1
InChIKeyVNCVKYZPDLZSFH-XSZJPOJQSA-N
MW638.61 g/mol
LogP5.48
Rot. Bonds10

About (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442312) has the molecular formula C31H32F6N4O4 and a molecular weight of 638.61 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442312
Molecular FormulaC31H32F6N4O4
Molecular Weight638.61 g/mol
Exact Mass638.23
IUPAC Name(2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](C1CCC(F)(F)CC1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2cccc(F)c2)c2cccc(OC3CC3)c2NC1=O
InChIInChI=1S/C31H32F6N4O4/c32-18-4-1-3-17(15-18)24-21-5-2-6-22(45-19-7-8-19)25(21)40-29(44)27(39-24)41-28(43)20(11-14-31(35,36)37)23(26(38)42)16-9-12-30(33,34)13-10-16/h1-6,15-16,19-20,23,27H,7-14H2,(H2,38,42)(H,40,44)(H,41,43)/t20?,23-,27+/m0/s1
InChIKeyVNCVKYZPDLZSFH-XSZJPOJQSA-N
XLogP5.48
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442312) is (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@@H](C1CCC(F)(F)CC1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2cccc(F)c2)c2cccc(OC3CC3)c2NC1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is VNCVKYZPDLZSFH-XSZJPOJQSA-N. The full InChI is InChI=1S/C31H32F6N4O4/c32-18-4-1-3-17(15-18)24-21-5-2-6-22(45-19-7-8-19)25(21)40-29(44)27(39-24)41-28(43)20(11-14-31(35,36)37)23(26(38)42)16-9-12-30(33,34)13-10-16/h1-6,15-16,19-20,23,27H,7-14H2,(H2,38,42)(H,40,44)(H,41,43)/t20?,23-,27+/m0/s1.
What are the key properties of (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 638.61 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-9-cyclopropyloxy-5-(3-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4-difluorocyclohexyl)-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).