1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde

C27H27F3N4OS — CID 166716625

IUPAC1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde
SMILESCC1(C=O)CCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)CC1
InChIInChI=1S/C27H27F3N4OS/c1-26(17-35)13-15-34(16-14-26)23-7-4-8-24(32-23)36-33-22-12-11-21(27(28,29)30)25(31-22)20-6-3-2-5-19(20)18-9-10-18/h2-8,11-12,17-18H,9-10,13-16H2,1H3,(H,31,33)
InChIKeyVRFPHEQGZKGMJH-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.96
Rot. Bonds7

About 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde

1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde (PubChem CID 166716625) has the molecular formula C27H27F3N4OS and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde
PubChem CID166716625
Molecular FormulaC27H27F3N4OS
Molecular Weight512.60 g/mol
Exact Mass512.19
IUPAC Name1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde
SMILESCC1(C=O)CCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)CC1
InChIInChI=1S/C27H27F3N4OS/c1-26(17-35)13-15-34(16-14-26)23-7-4-8-24(32-23)36-33-22-12-11-21(27(28,29)30)25(31-22)20-6-3-2-5-19(20)18-9-10-18/h2-8,11-12,17-18H,9-10,13-16H2,1H3,(H,31,33)
InChIKeyVRFPHEQGZKGMJH-UHFFFAOYSA-N
XLogP6.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde?
The IUPAC name of 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde (CID 166716625) is 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde.
What is the SMILES notation for 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde?
The canonical SMILES for 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde is CC1(C=O)CCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)CC1.
What is the InChIKey of 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde?
The InChIKey is VRFPHEQGZKGMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4OS/c1-26(17-35)13-15-34(16-14-26)23-7-4-8-24(32-23)36-33-22-12-11-21(27(28,29)30)25(31-22)20-6-3-2-5-19(20)18-9-10-18/h2-8,11-12,17-18H,9-10,13-16H2,1H3,(H,31,33).
What are the key properties of 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde?
1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde has a molecular weight of 512.60 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde is sourced from PubChem (CID 166716625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).