(2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide

C40H39F3N4O3 — CID 46207658

IUPAC(2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccco1
InChIInChI=1S/C40H39F3N4O3/c1-45(29-35-11-8-26-50-35)24-25-46(2)39(49)37(27-31-9-4-3-5-10-31)47(28-32-13-18-33(19-14-32)36-12-6-7-23-44-36)38(48)22-17-30-15-20-34(21-16-30)40(41,42)43/h3-23,26,37H,24-25,27-29H2,1-2H3/b22-17+/t37-/m0/s1
InChIKeyVRFZRWJFLAZTLI-KPHFPCNLSA-N
MW680.77 g/mol
LogP7.60
Rot. Bonds14

About (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide

(2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (PubChem CID 46207658) has the molecular formula C40H39F3N4O3 and a molecular weight of 680.77 g/mol. Its IUPAC name is (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
PubChem CID46207658
Molecular FormulaC40H39F3N4O3
Molecular Weight680.77 g/mol
Exact Mass680.30
IUPAC Name(2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccco1
InChIInChI=1S/C40H39F3N4O3/c1-45(29-35-11-8-26-50-35)24-25-46(2)39(49)37(27-31-9-4-3-5-10-31)47(28-32-13-18-33(19-14-32)36-12-6-7-23-44-36)38(48)22-17-30-15-20-34(21-16-30)40(41,42)43/h3-23,26,37H,24-25,27-29H2,1-2H3/b22-17+/t37-/m0/s1
InChIKeyVRFZRWJFLAZTLI-KPHFPCNLSA-N
XLogP7.60
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (CID 46207658) is (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is CN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccco1.
What is the InChIKey of (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The InChIKey is VRFZRWJFLAZTLI-KPHFPCNLSA-N. The full InChI is InChI=1S/C40H39F3N4O3/c1-45(29-35-11-8-26-50-35)24-25-46(2)39(49)37(27-31-9-4-3-5-10-31)47(28-32-13-18-33(19-14-32)36-12-6-7-23-44-36)38(48)22-17-30-15-20-34(21-16-30)40(41,42)43/h3-23,26,37H,24-25,27-29H2,1-2H3/b22-17+/t37-/m0/s1.
What are the key properties of (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
(2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide has a molecular weight of 680.77 g/mol, XLogP of 7.60, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 46207658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).