5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

C24H26F3N3O3 — CID 89319429

IUPAC5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESNc1ccc2c(c1)cc(C(=O)NC[C@H]1CCCC[C@@H]1O)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O3/c25-24(26,27)33-19-6-3-4-15(10-19)14-30-20-9-8-18(28)11-17(20)12-21(30)23(32)29-13-16-5-1-2-7-22(16)31/h3-4,6,8-12,16,22,31H,1-2,5,7,13-14,28H2,(H,29,32)/t16-,22+/m1/s1
InChIKeyHKCVFOKMGJIBRN-ZHRRBRCNSA-N
MW461.48 g/mol
LogP4.45
Rot. Bonds6

About 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 89319429) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID89319429
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESNc1ccc2c(c1)cc(C(=O)NC[C@H]1CCCC[C@@H]1O)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O3/c25-24(26,27)33-19-6-3-4-15(10-19)14-30-20-9-8-18(28)11-17(20)12-21(30)23(32)29-13-16-5-1-2-7-22(16)31/h3-4,6,8-12,16,22,31H,1-2,5,7,13-14,28H2,(H,29,32)/t16-,22+/m1/s1
InChIKeyHKCVFOKMGJIBRN-ZHRRBRCNSA-N
XLogP4.45
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 89319429) is 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is Nc1ccc2c(c1)cc(C(=O)NC[C@H]1CCCC[C@@H]1O)n2Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is HKCVFOKMGJIBRN-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c25-24(26,27)33-19-6-3-4-15(10-19)14-30-20-9-8-18(28)11-17(20)12-21(30)23(32)29-13-16-5-1-2-7-22(16)31/h3-4,6,8-12,16,22,31H,1-2,5,7,13-14,28H2,(H,29,32)/t16-,22+/m1/s1.
What are the key properties of 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 89319429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).