(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

C32H30ClF6N3O5 — CID 137365690

IUPAC(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H30ClF6N3O5/c1-17(2)25(27(43)32(37,38)39)41-29(45)26(19-11-13-21(47-3)14-12-19)42-28(44)24(16-18-7-6-8-20(34)15-18)40-30(46)31(35,36)22-9-4-5-10-23(22)33/h4-15,17,24-26H,16H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t24-,25-,26-/m0/s1
InChIKeyDNFUCDKBUASTEE-GSDHBNRESA-N
MW686.05 g/mol
LogP5.44
Rot. Bonds13

About (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 137365690) has the molecular formula C32H30ClF6N3O5 and a molecular weight of 686.05 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
PubChem CID137365690
Molecular FormulaC32H30ClF6N3O5
Molecular Weight686.05 g/mol
Exact Mass685.18
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H30ClF6N3O5/c1-17(2)25(27(43)32(37,38)39)41-29(45)26(19-11-13-21(47-3)14-12-19)42-28(44)24(16-18-7-6-8-20(34)15-18)40-30(46)31(35,36)22-9-4-5-10-23(22)33/h4-15,17,24-26H,16H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t24-,25-,26-/m0/s1
InChIKeyDNFUCDKBUASTEE-GSDHBNRESA-N
XLogP5.44
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.05
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 137365690) is (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The InChIKey is DNFUCDKBUASTEE-GSDHBNRESA-N. The full InChI is InChI=1S/C32H30ClF6N3O5/c1-17(2)25(27(43)32(37,38)39)41-29(45)26(19-11-13-21(47-3)14-12-19)42-28(44)24(16-18-7-6-8-20(34)15-18)40-30(46)31(35,36)22-9-4-5-10-23(22)33/h4-15,17,24-26H,16H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide has a molecular weight of 686.05 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 137365690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).