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

C35H35F3N4O2 — CID 67384697

IUPAC(2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCNCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H35F3N4O2/c1-39-22-23-41(2)34(44)32(24-27-8-4-3-5-9-27)42(25-28-11-16-29(17-12-28)31-10-6-7-21-40-31)33(43)20-15-26-13-18-30(19-14-26)35(36,37)38/h3-21,32,39H,22-25H2,1-2H3/t32-/m0/s1
InChIKeyIRQOFJCTKLTUPG-YTTGMZPUSA-N
MW600.69 g/mol
LogP6.10
Rot. Bonds12

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

(2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (PubChem CID 67384697) has the molecular formula C35H35F3N4O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
PubChem CID67384697
Molecular FormulaC35H35F3N4O2
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Name(2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCNCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H35F3N4O2/c1-39-22-23-41(2)34(44)32(24-27-8-4-3-5-9-27)42(25-28-11-16-29(17-12-28)31-10-6-7-21-40-31)33(43)20-15-26-13-18-30(19-14-26)35(36,37)38/h3-21,32,39H,22-25H2,1-2H3/t32-/m0/s1
InChIKeyIRQOFJCTKLTUPG-YTTGMZPUSA-N
XLogP6.10
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (CID 67384697) is (2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is CNCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The InChIKey is IRQOFJCTKLTUPG-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H35F3N4O2/c1-39-22-23-41(2)34(44)32(24-27-8-4-3-5-9-27)42(25-28-11-16-29(17-12-28)31-10-6-7-21-40-31)33(43)20-15-26-13-18-30(19-14-26)35(36,37)38/h3-21,32,39H,22-25H2,1-2H3/t32-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
(2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide has a molecular weight of 600.69 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[2-(methylamino)ethyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 67384697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).