5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide

C39H39ClF3N3O3 — CID 143216341

IUPAC5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide
SMILESC=C(CCCc1ccc(NC(=C)c2ccc(C)nc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)Oc1c(C)cc(C(=O)CC)cc1Cl
InChIInChI=1S/C39H39ClF3N3O3/c1-8-35(47)29-20-23(2)37(33(40)22-29)49-25(4)10-9-11-27-13-19-34(32(21-27)38(48)46(6)7)45-26(5)31-18-12-24(3)44-36(31)28-14-16-30(17-15-28)39(41,42)43/h12-22,45H,4-5,8-11H2,1-3,6-7H3
InChIKeySEHFGPOBPAXSPW-UHFFFAOYSA-N
MW690.21 g/mol
LogP10.33
Rot. Bonds13

About 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide

5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide (PubChem CID 143216341) has the molecular formula C39H39ClF3N3O3 and a molecular weight of 690.21 g/mol. Its IUPAC name is 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide.

Molecular Properties

Compound Name5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide
PubChem CID143216341
Molecular FormulaC39H39ClF3N3O3
Molecular Weight690.21 g/mol
Exact Mass689.26
IUPAC Name5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide
SMILESC=C(CCCc1ccc(NC(=C)c2ccc(C)nc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)Oc1c(C)cc(C(=O)CC)cc1Cl
InChIInChI=1S/C39H39ClF3N3O3/c1-8-35(47)29-20-23(2)37(33(40)22-29)49-25(4)10-9-11-27-13-19-34(32(21-27)38(48)46(6)7)45-26(5)31-18-12-24(3)44-36(31)28-14-16-30(17-15-28)39(41,42)43/h12-22,45H,4-5,8-11H2,1-3,6-7H3
InChIKeySEHFGPOBPAXSPW-UHFFFAOYSA-N
XLogP10.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.21
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-propan-2-ylbenzoic acid
CID 159445233
methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate
CID 143216292
3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid
CID 69403207
3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate
CID 58629758
2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid
CID 66677331
dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate
CID 163913229
ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11607067
[2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700403
pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11556689
2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700534
[2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate
CID 143216302
2-O-[[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl] 1-O,1-O-diethyl 1-phenylethane-1,1,2-tricarboxylate;molecular hydrogen
CID 143010248

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide?
The IUPAC name of 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide (CID 143216341) is 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide.
What is the SMILES notation for 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide?
The canonical SMILES for 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide is C=C(CCCc1ccc(NC(=C)c2ccc(C)nc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)Oc1c(C)cc(C(=O)CC)cc1Cl.
What is the InChIKey of 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide?
The InChIKey is SEHFGPOBPAXSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF3N3O3/c1-8-35(47)29-20-23(2)37(33(40)22-29)49-25(4)10-9-11-27-13-19-34(32(21-27)38(48)46(6)7)45-26(5)31-18-12-24(3)44-36(31)28-14-16-30(17-15-28)39(41,42)43/h12-22,45H,4-5,8-11H2,1-3,6-7H3.
What are the key properties of 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide?
5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide has a molecular weight of 690.21 g/mol, XLogP of 10.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloro-6-methyl-4-propanoylphenoxy)pent-4-enyl]-N,N-dimethyl-2-[1-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethenylamino]benzamide is sourced from PubChem (CID 143216341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).