N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide

C29H30BrF3N4O2 — CID 167506007

IUPACN-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCCCC2)cc(Br)cc1C(F)(F)F)c1cncc2ccccc12
InChIInChI=1S/C29H30BrF3N4O2/c30-19-14-21(28(39)37-12-6-1-7-13-37)26(23(15-19)29(31,32)33)35-24-10-4-5-11-25(24)36-27(38)22-17-34-16-18-8-2-3-9-20(18)22/h2-3,8-9,14-17,24-25,35H,1,4-7,10-13H2,(H,36,38)/t24-,25+/m1/s1
InChIKeyCCLLTTOUYJGASC-RPBOFIJWSA-N
MW603.48 g/mol
LogP6.80
Rot. Bonds5

About N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide

N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide (PubChem CID 167506007) has the molecular formula C29H30BrF3N4O2 and a molecular weight of 603.48 g/mol. Its IUPAC name is N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide
PubChem CID167506007
Molecular FormulaC29H30BrF3N4O2
Molecular Weight603.48 g/mol
Exact Mass602.15
IUPAC NameN-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCCCC2)cc(Br)cc1C(F)(F)F)c1cncc2ccccc12
InChIInChI=1S/C29H30BrF3N4O2/c30-19-14-21(28(39)37-12-6-1-7-13-37)26(23(15-19)29(31,32)33)35-24-10-4-5-11-25(24)36-27(38)22-17-34-16-18-8-2-3-9-20(18)22/h2-3,8-9,14-17,24-25,35H,1,4-7,10-13H2,(H,36,38)/t24-,25+/m1/s1
InChIKeyCCLLTTOUYJGASC-RPBOFIJWSA-N
XLogP6.80
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.48
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide (CID 167506007) is N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide is O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCCCC2)cc(Br)cc1C(F)(F)F)c1cncc2ccccc12.
What is the InChIKey of N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide?
The InChIKey is CCLLTTOUYJGASC-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H30BrF3N4O2/c30-19-14-21(28(39)37-12-6-1-7-13-37)26(23(15-19)29(31,32)33)35-24-10-4-5-11-25(24)36-27(38)22-17-34-16-18-8-2-3-9-20(18)22/h2-3,8-9,14-17,24-25,35H,1,4-7,10-13H2,(H,36,38)/t24-,25+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide?
N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide has a molecular weight of 603.48 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[4-bromo-2-(piperidine-1-carbonyl)-6-(trifluoromethyl)anilino]cyclohexyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 167506007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).