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

C38H39F3N4O4 — CID 67367814

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CN(C)C(=O)C(Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)C=Cc2ccc(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
InChIKeyNMNYEOIZBVLKSN-UHFFFAOYSA-N
MW672.75 g/mol
LogP6.26
Rot. Bonds12

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

N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide (PubChem CID 67367814) has the molecular formula C38H39F3N4O4 and a molecular weight of 672.75 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
PubChem CID67367814
Molecular FormulaC38H39F3N4O4
Molecular Weight672.75 g/mol
Exact Mass672.29
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CN(C)C(=O)C(Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)C=Cc2ccc(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
InChIKeyNMNYEOIZBVLKSN-UHFFFAOYSA-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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Related Compounds

4-methoxy-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408174
[4-(4-Methoxyphenyl)piperazino](4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)methanone
CID 4263257
1-(2,6-difluorobenzyl)-6-methyl-3-(2-(methyl(2-(pyridin-2-yl)ethyl)amino)ethyl)-5-(4-phenoxyphenyl)pyrimidine-2,4(1H,3H)-dione
CID 10886383
2-{[4-(4-{[2-(Methoxymethyl)-1-piperidinyl]carbonyl}phenoxy)-1-piperidinyl]methyl}pyridine
CID 24819503
N-{4-Methyl-3-[4-(pyridin-2-ylmethoxy)-benzoylamino]-phenyl}-3-morpholin-4-yl-5-trifluoromethyl-benzamide
CID 44395141
(2S)-6-amino-N-[(2S)-6-amino-1-oxo-1-[[(1S)-2-oxo-2-(pyridin-3-ylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide
CID 168284146
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-2-one
CID 122600829
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-methyl-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710720
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methylbenzamide
CID 71185860
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499172
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499222
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 71499250

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide (CID 67367814) is N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide is COc1ccc(CN(C)C(=O)C(Cc2ccccc2)N(Cc2ccc(N3CCOCC3)cc2)C(=O)C=Cc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The InChIKey is NMNYEOIZBVLKSN-UHFFFAOYSA-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.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide?
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[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 N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 67367814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).