N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C29H33F3N2O4 — CID 171685284

IUPACN-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1cc(C)c(C(=O)N2CC3(CCC(NC(=O)C4(c5ccc(C(F)(F)F)cc5)CC4)CC3)C2)cc1OC
InChIInChI=1S/C29H33F3N2O4/c1-18-14-23(37-2)24(38-3)15-22(18)25(35)34-16-27(17-34)10-8-21(9-11-27)33-26(36)28(12-13-28)19-4-6-20(7-5-19)29(30,31)32/h4-7,14-15,21H,8-13,16-17H2,1-3H3,(H,33,36)
InChIKeyYMGUEBTWYJQTSZ-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.26
Rot. Bonds6

About N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 171685284) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID171685284
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC NameN-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1cc(C)c(C(=O)N2CC3(CCC(NC(=O)C4(c5ccc(C(F)(F)F)cc5)CC4)CC3)C2)cc1OC
InChIInChI=1S/C29H33F3N2O4/c1-18-14-23(37-2)24(38-3)15-22(18)25(35)34-16-27(17-34)10-8-21(9-11-27)33-26(36)28(12-13-28)19-4-6-20(7-5-19)29(30,31)32/h4-7,14-15,21H,8-13,16-17H2,1-3H3,(H,33,36)
InChIKeyYMGUEBTWYJQTSZ-UHFFFAOYSA-N
XLogP5.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 171685693
4-(dimethylamino)-N-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2-azaspiro[3.5]nonan-7-yl]benzamide
CID 175663437
3,5-dimethoxy-4-methyl-N-[7-[1-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-7-azaspiro[3.5]nonan-3-yl]benzamide
CID 171681900
N-[[(3aS,6aR)-2-(4,5-dimethoxy-2-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methyl]-1-(4-chlorophenyl)cyclobutane-1-carboxamide
CID 171678400
N-cyclopentyl-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 110485718
N-cycloheptyl-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 113198451
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558608
2-methoxy-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549263
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 91072321
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
1-(4,5-dimethoxy-2-methylbenzoyl)piperidine-4-carboxamide
CID 110763601
N-[6-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-6-azaspiro[2.5]octan-2-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 171685665

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 171685284) is N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is COc1cc(C)c(C(=O)N2CC3(CCC(NC(=O)C4(c5ccc(C(F)(F)F)cc5)CC4)CC3)C2)cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is YMGUEBTWYJQTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-18-14-23(37-2)24(38-3)15-22(18)25(35)34-16-27(17-34)10-8-21(9-11-27)33-26(36)28(12-13-28)19-4-6-20(7-5-19)29(30,31)32/h4-7,14-15,21H,8-13,16-17H2,1-3H3,(H,33,36).
What are the key properties of N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171685284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).