(2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide

C38H39F3N4O4 — CID 46208784

IUPAC(2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C38H39F3N4O4/c1-43(26-30-10-16-33(48-2)17-11-30)37(47)34(24-28-6-4-3-5-7-28)45(27-31-8-14-32(15-9-31)44-20-22-49-23-21-44)36(46)19-13-29-12-18-35(42-25-29)38(39,40)41/h3-19,25,34H,20-24,26-27H2,1-2H3/b19-13+/t34-/m0/s1
InChIKeyNMNYEOIZBVLKSN-LODFBDPXSA-N
MW672.75 g/mol
LogP6.26
Rot. Bonds12

About (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide

(2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide (PubChem CID 46208784) has the molecular formula C38H39F3N4O4 and a molecular weight of 672.75 g/mol. Its IUPAC name is (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
PubChem CID46208784
Molecular FormulaC38H39F3N4O4
Molecular Weight672.75 g/mol
Exact Mass672.29
IUPAC Name(2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C38H39F3N4O4/c1-43(26-30-10-16-33(48-2)17-11-30)37(47)34(24-28-6-4-3-5-7-28)45(27-31-8-14-32(15-9-31)44-20-22-49-23-21-44)36(46)19-13-29-12-18-35(42-25-29)38(39,40)41/h3-19,25,34H,20-24,26-27H2,1-2H3/b19-13+/t34-/m0/s1
InChIKeyNMNYEOIZBVLKSN-LODFBDPXSA-N
XLogP6.26
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide (CID 46208784) is (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide is COc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The InChIKey is NMNYEOIZBVLKSN-LODFBDPXSA-N. The full InChI is InChI=1S/C38H39F3N4O4/c1-43(26-30-10-16-33(48-2)17-11-30)37(47)34(24-28-6-4-3-5-7-28)45(27-31-8-14-32(15-9-31)44-20-22-49-23-21-44)36(46)19-13-29-12-18-35(42-25-29)38(39,40)41/h3-19,25,34H,20-24,26-27H2,1-2H3/b19-13+/t34-/m0/s1.
What are the key properties of (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
(2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide has a molecular weight of 672.75 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 46208784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).