N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine

C27H30F3N5 — CID 58229769

IUPACN-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(-c2ccc(N3CCNCC3)nc2-c2ccnc(NC3CCCCC3)c2)c1
InChIInChI=1S/C27H30F3N5/c28-27(29,30)21-6-4-5-19(17-21)23-9-10-25(35-15-13-31-14-16-35)34-26(23)20-11-12-32-24(18-20)33-22-7-2-1-3-8-22/h4-6,9-12,17-18,22,31H,1-3,7-8,13-16H2,(H,32,33)
InChIKeyVXJFNUSPGVLWQY-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.98
Rot. Bonds5

About N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine

N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine (PubChem CID 58229769) has the molecular formula C27H30F3N5 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine
PubChem CID58229769
Molecular FormulaC27H30F3N5
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC NameN-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(-c2ccc(N3CCNCC3)nc2-c2ccnc(NC3CCCCC3)c2)c1
InChIInChI=1S/C27H30F3N5/c28-27(29,30)21-6-4-5-19(17-21)23-9-10-25(35-15-13-31-14-16-35)34-26(23)20-11-12-32-24(18-20)33-22-7-2-1-3-8-22/h4-6,9-12,17-18,22,31H,1-3,7-8,13-16H2,(H,32,33)
InChIKeyVXJFNUSPGVLWQY-UHFFFAOYSA-N
XLogP5.98
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine?
The IUPAC name of N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine (CID 58229769) is N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine is FC(F)(F)c1cccc(-c2ccc(N3CCNCC3)nc2-c2ccnc(NC3CCCCC3)c2)c1.
What is the InChIKey of N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine?
The InChIKey is VXJFNUSPGVLWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5/c28-27(29,30)21-6-4-5-19(17-21)23-9-10-25(35-15-13-31-14-16-35)34-26(23)20-11-12-32-24(18-20)33-22-7-2-1-3-8-22/h4-6,9-12,17-18,22,31H,1-3,7-8,13-16H2,(H,32,33).
What are the key properties of N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine?
N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine has a molecular weight of 481.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 58229769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).