N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C28H37F3N4O2 — CID 10229692

IUPACN-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3C)CC2)cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C28H37F3N4O2/c1-19(2)33-12-10-21(11-13-33)23-18-22(8-9-26(23)37-4)32-27(36)35-16-14-34(15-17-35)25-7-5-6-24(20(25)3)28(29,30)31/h5-9,18-19,21H,10-17H2,1-4H3,(H,32,36)
InChIKeyRVBLDTLTDGKIOU-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.96
Rot. Bonds5

About N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10229692) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10229692
Molecular FormulaC28H37F3N4O2
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC NameN-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3C)CC2)cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C28H37F3N4O2/c1-19(2)33-12-10-21(11-13-33)23-18-22(8-9-26(23)37-4)32-27(36)35-16-14-34(15-17-35)25-7-5-6-24(20(25)3)28(29,30)31/h5-9,18-19,21H,10-17H2,1-4H3,(H,32,36)
InChIKeyRVBLDTLTDGKIOU-UHFFFAOYSA-N
XLogP5.96
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10226759
4-(3-methoxyphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10298652
4-(3,5-dimethoxyphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10163775
4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10279949
N-(3-acetylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114078
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 5161698
4-(2-hydroxyphenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 86988121
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056
N-(3-fluorophenyl)-4-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113113817
4-(2-methoxy-5-methylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111363
4-(4-chlorophenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide
CID 10457091
4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
CID 166141515

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10229692) is N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3C)CC2)cc1C1CCN(C(C)C)CC1.
What is the InChIKey of N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is RVBLDTLTDGKIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O2/c1-19(2)33-12-10-21(11-13-33)23-18-22(8-9-26(23)37-4)32-27(36)35-16-14-34(15-17-35)25-7-5-6-24(20(25)3)28(29,30)31/h5-9,18-19,21H,10-17H2,1-4H3,(H,32,36).
What are the key properties of N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10229692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).