(4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide

C27H25Cl2F5N2O4 — CID 162043982

IUPAC(4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
SMILESCC(C)[C@H](CC(=O)[C@@H](NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H25Cl2F5N2O4/c1-15(2)20(24(39)27(33,34)25(40)35-14-26(30,31)32)13-21(37)23(17-6-4-3-5-7-17)36-22(38)9-8-16-10-18(28)12-19(29)11-16/h3-12,15,20,23H,13-14H2,1-2H3,(H,35,40)(H,36,38)/b9-8+/t20-,23-/m0/s1
InChIKeyYXQLXXFEDWUBLN-WWQISKJESA-N
MW607.40 g/mol
LogP5.98
Rot. Bonds12

About (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide

(4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide (PubChem CID 162043982) has the molecular formula C27H25Cl2F5N2O4 and a molecular weight of 607.40 g/mol. Its IUPAC name is (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide.

Molecular Properties

Compound Name(4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
PubChem CID162043982
Molecular FormulaC27H25Cl2F5N2O4
Molecular Weight607.40 g/mol
Exact Mass606.11
IUPAC Name(4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
SMILESCC(C)[C@H](CC(=O)[C@@H](NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H25Cl2F5N2O4/c1-15(2)20(24(39)27(33,34)25(40)35-14-26(30,31)32)13-21(37)23(17-6-4-3-5-7-17)36-22(38)9-8-16-10-18(28)12-19(29)11-16/h3-12,15,20,23H,13-14H2,1-2H3,(H,35,40)(H,36,38)/b9-8+/t20-,23-/m0/s1
InChIKeyYXQLXXFEDWUBLN-WWQISKJESA-N
XLogP5.98
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.40
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?
The IUPAC name of (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide (CID 162043982) is (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide.
What is the SMILES notation for (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?
The canonical SMILES for (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide is CC(C)[C@H](CC(=O)[C@@H](NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?
The InChIKey is YXQLXXFEDWUBLN-WWQISKJESA-N. The full InChI is InChI=1S/C27H25Cl2F5N2O4/c1-15(2)20(24(39)27(33,34)25(40)35-14-26(30,31)32)13-21(37)23(17-6-4-3-5-7-17)36-22(38)9-8-16-10-18(28)12-19(29)11-16/h3-12,15,20,23H,13-14H2,1-2H3,(H,35,40)(H,36,38)/b9-8+/t20-,23-/m0/s1.
What are the key properties of (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?
(4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide has a molecular weight of 607.40 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-2,2-difluoro-3,6-dioxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide is sourced from PubChem (CID 162043982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).