5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

C27H31ClF3N3O2 — CID 129055449

IUPAC5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
SMILESCOc1ccc(C(C)(C)N2CCCC(CN(CC(F)(F)F)C(=O)c3cc4cc(Cl)ccc4[nH]3)C2)cc1
InChIInChI=1S/C27H31ClF3N3O2/c1-26(2,20-6-9-22(36-3)10-7-20)34-12-4-5-18(16-34)15-33(17-27(29,30)31)25(35)24-14-19-13-21(28)8-11-23(19)32-24/h6-11,13-14,18,32H,4-5,12,15-17H2,1-3H3
InChIKeyYXVCUEOVBSMBRK-UHFFFAOYSA-N
MW522.01 g/mol
LogP6.48
Rot. Bonds7

About 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (PubChem CID 129055449) has the molecular formula C27H31ClF3N3O2 and a molecular weight of 522.01 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
PubChem CID129055449
Molecular FormulaC27H31ClF3N3O2
Molecular Weight522.01 g/mol
Exact Mass521.21
IUPAC Name5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
SMILESCOc1ccc(C(C)(C)N2CCCC(CN(CC(F)(F)F)C(=O)c3cc4cc(Cl)ccc4[nH]3)C2)cc1
InChIInChI=1S/C27H31ClF3N3O2/c1-26(2,20-6-9-22(36-3)10-7-20)34-12-4-5-18(16-34)15-33(17-27(29,30)31)25(35)24-14-19-13-21(28)8-11-23(19)32-24/h6-11,13-14,18,32H,4-5,12,15-17H2,1-3H3
InChIKeyYXVCUEOVBSMBRK-UHFFFAOYSA-N
XLogP6.48
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (CID 129055449) is 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is COc1ccc(C(C)(C)N2CCCC(CN(CC(F)(F)F)C(=O)c3cc4cc(Cl)ccc4[nH]3)C2)cc1.
What is the InChIKey of 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The InChIKey is YXVCUEOVBSMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N3O2/c1-26(2,20-6-9-22(36-3)10-7-20)34-12-4-5-18(16-34)15-33(17-27(29,30)31)25(35)24-14-19-13-21(28)8-11-23(19)32-24/h6-11,13-14,18,32H,4-5,12,15-17H2,1-3H3.
What are the key properties of 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 129055449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).