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

C40H39F3N4O2S — CID 67385041

IUPAC(2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-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)Cc1ccsc1
InChIInChI=1S/C40H39F3N4O2S/c1-45(27-33-21-25-50-29-33)23-24-46(2)39(49)37(26-31-8-4-3-5-9-31)47(28-32-11-16-34(17-12-32)36-10-6-7-22-44-36)38(48)20-15-30-13-18-35(19-14-30)40(41,42)43/h3-22,25,29,37H,23-24,26-28H2,1-2H3/b20-15+/t37-/m0/s1
InChIKeyXJGYMCJFCNIWSB-FKVDTADVSA-N
MW696.84 g/mol
LogP8.07
Rot. Bonds14

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

(2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (PubChem CID 67385041) has the molecular formula C40H39F3N4O2S and a molecular weight of 696.84 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
PubChem CID67385041
Molecular FormulaC40H39F3N4O2S
Molecular Weight696.84 g/mol
Exact Mass696.27
IUPAC Name(2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-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)Cc1ccsc1
InChIInChI=1S/C40H39F3N4O2S/c1-45(27-33-21-25-50-29-33)23-24-46(2)39(49)37(26-31-8-4-3-5-9-31)47(28-32-11-16-34(17-12-32)36-10-6-7-22-44-36)38(48)20-15-30-13-18-35(19-14-30)40(41,42)43/h3-22,25,29,37H,23-24,26-28H2,1-2H3/b20-15+/t37-/m0/s1
InChIKeyXJGYMCJFCNIWSB-FKVDTADVSA-N
XLogP8.07
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 58.07
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-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (CID 67385041) is (2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-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-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-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)Cc1ccsc1.
What is the InChIKey of (2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The InChIKey is XJGYMCJFCNIWSB-FKVDTADVSA-N. The full InChI is InChI=1S/C40H39F3N4O2S/c1-45(27-33-21-25-50-29-33)23-24-46(2)39(49)37(26-31-8-4-3-5-9-31)47(28-32-11-16-34(17-12-32)36-10-6-7-22-44-36)38(48)20-15-30-13-18-35(19-14-30)40(41,42)43/h3-22,25,29,37H,23-24,26-28H2,1-2H3/b20-15+/t37-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
(2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide has a molecular weight of 696.84 g/mol, XLogP of 8.07, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 67385041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).