4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide

C35H36F6N4O4 — CID 159495252

IUPAC4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide
SMILESCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1C(F)(F)F.COc1cccc(NC(=O)c2ccc(NC(C)C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H19F3N2O2.C17H17F3N2O2/c1-11(2)22-16-8-7-12(9-15(16)18(19,20)21)17(24)23-13-5-4-6-14(10-13)25-3;1-3-21-15-8-7-11(9-14(15)17(18,19)20)16(23)22-12-5-4-6-13(10-12)24-2/h4-11,22H,1-3H3,(H,23,24);4-10,21H,3H2,1-2H3,(H,22,23)
InChIKeyLYRVFJUWKWDYLH-UHFFFAOYSA-N
MW690.69 g/mol
LogP9.18
Rot. Bonds10

About 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide

4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide (PubChem CID 159495252) has the molecular formula C35H36F6N4O4 and a molecular weight of 690.69 g/mol. Its IUPAC name is 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide
PubChem CID159495252
Molecular FormulaC35H36F6N4O4
Molecular Weight690.69 g/mol
Exact Mass690.26
IUPAC Name4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide
SMILESCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1C(F)(F)F.COc1cccc(NC(=O)c2ccc(NC(C)C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H19F3N2O2.C17H17F3N2O2/c1-11(2)22-16-8-7-12(9-15(16)18(19,20)21)17(24)23-13-5-4-6-14(10-13)25-3;1-3-21-15-8-7-11(9-14(15)17(18,19)20)16(23)22-12-5-4-6-13(10-12)24-2/h4-11,22H,1-3H3,(H,23,24);4-10,21H,3H2,1-2H3,(H,22,23)
InChIKeyLYRVFJUWKWDYLH-UHFFFAOYSA-N
XLogP9.18
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.69
LogP ≤ 59.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Epptb
CID 25175634
1-N,3-N-bis(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 138884
3-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-4-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983980
N-[3-(4-Dimethylaminomethyl-phenylcarbamoyl)-benzyl]-4-methoxy-3-trifluoromethyl-benzamide
CID 25054309
N-(3-methoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
CID 25175463
N-(3-isopropoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
CID 25175780
N-(3-(difluoromethoxy)phenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
CID 25175786
4-(pyrrolidin-1-yl)-N-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(trifluoromethyl)benzamide
CID 25175933
4-fluoro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 25176086
4-(pyrrolidin-1-yl)-N-(3-(trifluoromethoxy)phenyl)-3-(trifluoromethyl)benzamide
CID 53319590
N-(3-phenoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
CID 53319591
US9957261, Example 79
CID 118694624

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide (CID 159495252) is 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide is CCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1C(F)(F)F.COc1cccc(NC(=O)c2ccc(NC(C)C)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide?
The InChIKey is LYRVFJUWKWDYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2.C17H17F3N2O2/c1-11(2)22-16-8-7-12(9-15(16)18(19,20)21)17(24)23-13-5-4-6-14(10-13)25-3;1-3-21-15-8-7-11(9-14(15)17(18,19)20)16(23)22-12-5-4-6-13(10-12)24-2/h4-11,22H,1-3H3,(H,23,24);4-10,21H,3H2,1-2H3,(H,22,23).
What are the key properties of 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide?
4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide has a molecular weight of 690.69 g/mol, XLogP of 9.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;N-(3-methoxyphenyl)-4-(propan-2-ylamino)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159495252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).