N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide

C31H30F3N3O3 — CID 158870062

IUPACN-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide
SMILESCNC(=O)C1=NCc2cc(-c3ccc(CC(=O)c4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)cc3)ccc21
InChIInChI=1S/C31H30F3N3O3/c1-35-30(39)29-25-9-7-21(16-23(25)18-36-29)20-5-3-19(4-6-20)15-27(38)22-8-10-28(26(17-22)31(32,33)34)40-24-11-13-37(2)14-12-24/h3-10,16-17,24H,11-15,18H2,1-2H3,(H,35,39)
InChIKeyJBSQSAWKHANZQV-UHFFFAOYSA-N
MW549.59 g/mol
LogP5.32
Rot. Bonds7

About N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide

N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide (PubChem CID 158870062) has the molecular formula C31H30F3N3O3 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide
PubChem CID158870062
Molecular FormulaC31H30F3N3O3
Molecular Weight549.59 g/mol
Exact Mass549.22
IUPAC NameN-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide
SMILESCNC(=O)C1=NCc2cc(-c3ccc(CC(=O)c4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)cc3)ccc21
InChIInChI=1S/C31H30F3N3O3/c1-35-30(39)29-25-9-7-21(16-23(25)18-36-29)20-5-3-19(4-6-20)15-27(38)22-8-10-28(26(17-22)31(32,33)34)40-24-11-13-37(2)14-12-24/h3-10,16-17,24H,11-15,18H2,1-2H3,(H,35,39)
InChIKeyJBSQSAWKHANZQV-UHFFFAOYSA-N
XLogP5.32
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methoxy-3-(3-methoxyphenyl)phenyl]-2-[4-[3-(3-methylbutyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone
CID 146967887
1-[4-methoxy-3-(3-methylphenyl)phenyl]-2-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]ethanone
CID 160781965
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
CID 22181168
2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone
CID 158049449
1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 171091085
1-[4-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea
CID 44533356
1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 171091124
methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate
CID 158209098
4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
CID 63320702
5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 144867204
tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate
CID 142488781
3-methoxy-4-(1-methylpiperidin-4-yl)oxy-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzamide
CID 56713606

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide?
The IUPAC name of N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide (CID 158870062) is N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide.
What is the SMILES notation for N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide?
The canonical SMILES for N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide is CNC(=O)C1=NCc2cc(-c3ccc(CC(=O)c4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)cc3)ccc21.
What is the InChIKey of N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide?
The InChIKey is JBSQSAWKHANZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O3/c1-35-30(39)29-25-9-7-21(16-23(25)18-36-29)20-5-3-19(4-6-20)15-27(38)22-8-10-28(26(17-22)31(32,33)34)40-24-11-13-37(2)14-12-24/h3-10,16-17,24H,11-15,18H2,1-2H3,(H,35,39).
What are the key properties of N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide?
N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide is sourced from PubChem (CID 158870062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).