N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide

C27H30F3N3O2S — CID 24896501

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
SMILESCCCCCOc1ccc(N(C(=O)C2CCCCC2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N3O2S/c1-2-3-7-15-35-24-13-12-21(16-22(24)27(28,29)30)33(25(34)19-9-5-4-6-10-19)26-32-23(18-36-26)20-11-8-14-31-17-20/h8,11-14,16-19H,2-7,9-10,15H2,1H3
InChIKeyLJVXLITVSKLHPJ-UHFFFAOYSA-N
MW517.62 g/mol
LogP8.04
Rot. Bonds9

About N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide (PubChem CID 24896501) has the molecular formula C27H30F3N3O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
PubChem CID24896501
Molecular FormulaC27H30F3N3O2S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
SMILESCCCCCOc1ccc(N(C(=O)C2CCCCC2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N3O2S/c1-2-3-7-15-35-24-13-12-21(16-22(24)27(28,29)30)33(25(34)19-9-5-4-6-10-19)26-32-23(18-36-26)20-11-8-14-31-17-20/h8,11-14,16-19H,2-7,9-10,15H2,1H3
InChIKeyLJVXLITVSKLHPJ-UHFFFAOYSA-N
XLogP8.04
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide (CID 24896501) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide is CCCCCOc1ccc(N(C(=O)C2CCCCC2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide?
The InChIKey is LJVXLITVSKLHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2S/c1-2-3-7-15-35-24-13-12-21(16-22(24)27(28,29)30)33(25(34)19-9-5-4-6-10-19)26-32-23(18-36-26)20-11-8-14-31-17-20/h8,11-14,16-19H,2-7,9-10,15H2,1H3.
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide has a molecular weight of 517.62 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 24896501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).