(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide

C29H28ClF5N2O5 — CID 158233758

IUPAC(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CC#N)CC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C29H28ClF5N2O5/c1-16(2)22(26(40)29(33,34)35)15-23(38)25(17-7-9-21(42-3)10-8-17)37-27(41)18(11-12-36)13-24(39)28(31,32)19-5-4-6-20(30)14-19/h4-10,14,16,18,22,25H,11,13,15H2,1-3H3,(H,37,41)/t18-,22+,25+/m1/s1
InChIKeyGERYLIBIWOMZGR-MOADCYBESA-N
MW615.00 g/mol
LogP6.15
Rot. Bonds14

About (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide

(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide (PubChem CID 158233758) has the molecular formula C29H28ClF5N2O5 and a molecular weight of 615.00 g/mol. Its IUPAC name is (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide.

Molecular Properties

Compound Name(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide
PubChem CID158233758
Molecular FormulaC29H28ClF5N2O5
Molecular Weight615.00 g/mol
Exact Mass614.16
IUPAC Name(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CC#N)CC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C29H28ClF5N2O5/c1-16(2)22(26(40)29(33,34)35)15-23(38)25(17-7-9-21(42-3)10-8-17)37-27(41)18(11-12-36)13-24(39)28(31,32)19-5-4-6-20(30)14-19/h4-10,14,16,18,22,25H,11,13,15H2,1-3H3,(H,37,41)/t18-,22+,25+/m1/s1
InChIKeyGERYLIBIWOMZGR-MOADCYBESA-N
XLogP6.15
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide with MolForge

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Related Compounds

(2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide
CID 159565340
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(2-cyanophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365517
tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate
CID 158691043
(2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide
CID 149479145
2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide
CID 137365673
(2S)-2-[[2-(3-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 137365529
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxopropyl]propanamide
CID 145361375
N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide
CID 159036191
(2S)-2-[[2,2-difluoro-2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365579
N-[5-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-6-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide
CID 137366096
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 155550589
(2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide
CID 137365743

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide?
The IUPAC name of (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide (CID 158233758) is (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide.
What is the SMILES notation for (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide?
The canonical SMILES for (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide is COc1ccc([C@H](NC(=O)[C@H](CC#N)CC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide?
The InChIKey is GERYLIBIWOMZGR-MOADCYBESA-N. The full InChI is InChI=1S/C29H28ClF5N2O5/c1-16(2)22(26(40)29(33,34)35)15-23(38)25(17-7-9-21(42-3)10-8-17)37-27(41)18(11-12-36)13-24(39)28(31,32)19-5-4-6-20(30)14-19/h4-10,14,16,18,22,25H,11,13,15H2,1-3H3,(H,37,41)/t18-,22+,25+/m1/s1.
What are the key properties of (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide?
(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide has a molecular weight of 615.00 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide is sourced from PubChem (CID 158233758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).