(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide

C29H28F3N3O3 — CID 159824652

IUPAC(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C29H28F3N3O3/c1-20-4-7-23(17-26(20)34-28(37)9-6-21-3-2-10-33-18-21)27(36)16-22-5-8-24(25(15-22)29(30,31)32)19-35-11-13-38-14-12-35/h2-10,15,17-18H,11-14,16,19H2,1H3,(H,34,37)/b9-6+
InChIKeyNMRHLKGOUKYITR-RMKNXTFCSA-N
MW523.56 g/mol
LogP5.32
Rot. Bonds8

About (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 159824652) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID159824652
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C29H28F3N3O3/c1-20-4-7-23(17-26(20)34-28(37)9-6-21-3-2-10-33-18-21)27(36)16-22-5-8-24(25(15-22)29(30,31)32)19-35-11-13-38-14-12-35/h2-10,15,17-18H,11-14,16,19H2,1H3,(H,34,37)/b9-6+
InChIKeyNMRHLKGOUKYITR-RMKNXTFCSA-N
XLogP5.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 158748680
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 66552788
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 67494075
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 164967669
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43169386
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
(Z)-N-[5-[(4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494098
N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494118

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide (CID 159824652) is (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide is Cc1ccc(C(=O)Cc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is NMRHLKGOUKYITR-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-20-4-7-23(17-26(20)34-28(37)9-6-21-3-2-10-33-18-21)27(36)16-22-5-8-24(25(15-22)29(30,31)32)19-35-11-13-38-14-12-35/h2-10,15,17-18H,11-14,16,19H2,1H3,(H,34,37)/b9-6+.
What are the key properties of (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 523.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 159824652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).