(2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide

C27H27ClF6N4O3 — CID 118389690

IUPAC(2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC1)C(=O)N[C@H]1CN(c2cccc(C(F)(F)F)c2)c2cccc(Cl)c2NC1=O
InChIInChI=1S/C27H27ClF6N4O3/c28-19-5-2-6-21-22(19)37-25(41)20(13-38(21)16-4-1-3-15(12-16)27(32,33)34)36-24(40)18(11-14-7-8-14)17(23(35)39)9-10-26(29,30)31/h1-6,12,14,17-18,20H,7-11,13H2,(H2,35,39)(H,36,40)(H,37,41)/t17-,18+,20+/m1/s1
InChIKeyTWDODOXJFCJEQN-HBFSDRIKSA-N
MW604.98 g/mol
LogP5.79
Rot. Bonds9

About (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide

(2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118389690) has the molecular formula C27H27ClF6N4O3 and a molecular weight of 604.98 g/mol. Its IUPAC name is (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID118389690
Molecular FormulaC27H27ClF6N4O3
Molecular Weight604.98 g/mol
Exact Mass604.17
IUPAC Name(2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC1)C(=O)N[C@H]1CN(c2cccc(C(F)(F)F)c2)c2cccc(Cl)c2NC1=O
InChIInChI=1S/C27H27ClF6N4O3/c28-19-5-2-6-21-22(19)37-25(41)20(13-38(21)16-4-1-3-15(12-16)27(32,33)34)36-24(40)18(11-14-7-8-14)17(23(35)39)9-10-26(29,30)31/h1-6,12,14,17-18,20H,7-11,13H2,(H2,35,39)(H,36,40)(H,37,41)/t17-,18+,20+/m1/s1
InChIKeyTWDODOXJFCJEQN-HBFSDRIKSA-N
XLogP5.79
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide (CID 118389690) is (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC1)C(=O)N[C@H]1CN(c2cccc(C(F)(F)F)c2)c2cccc(Cl)c2NC1=O.
What is the InChIKey of (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is TWDODOXJFCJEQN-HBFSDRIKSA-N. The full InChI is InChI=1S/C27H27ClF6N4O3/c28-19-5-2-6-21-22(19)37-25(41)20(13-38(21)16-4-1-3-15(12-16)27(32,33)34)36-24(40)18(11-14-7-8-14)17(23(35)39)9-10-26(29,30)31/h1-6,12,14,17-18,20H,7-11,13H2,(H2,35,39)(H,36,40)(H,37,41)/t17-,18+,20+/m1/s1.
What are the key properties of (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide?
(2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 604.98 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N'-[(3S)-6-chloro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-(cyclopropylmethyl)-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118389690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).