1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide

C31H31F3N4O2 — CID 59644169

IUPAC1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1cc(Nc2cc(OCCN3CCC(C(=O)Nc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H31F3N4O2/c1-21-17-29(27-9-5-6-10-28(27)35-21)36-25-18-23(31(32,33)34)19-26(20-25)40-16-15-38-13-11-22(12-14-38)30(39)37-24-7-3-2-4-8-24/h2-10,17-20,22H,11-16H2,1H3,(H,35,36)(H,37,39)
InChIKeyUOMKCSUOINZHBT-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.04
Rot. Bonds8

About 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide

1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 59644169) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide
PubChem CID59644169
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC Name1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1cc(Nc2cc(OCCN3CCC(C(=O)Nc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H31F3N4O2/c1-21-17-29(27-9-5-6-10-28(27)35-21)36-25-18-23(31(32,33)34)19-26(20-25)40-16-15-38-13-11-22(12-14-38)30(39)37-24-7-3-2-4-8-24/h2-10,17-20,22H,11-16H2,1H3,(H,35,36)(H,37,39)
InChIKeyUOMKCSUOINZHBT-UHFFFAOYSA-N
XLogP7.04
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide (CID 59644169) is 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide is Cc1cc(Nc2cc(OCCN3CCC(C(=O)Nc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is UOMKCSUOINZHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-21-17-29(27-9-5-6-10-28(27)35-21)36-25-18-23(31(32,33)34)19-26(20-25)40-16-15-38-13-11-22(12-14-38)30(39)37-24-7-3-2-4-8-24/h2-10,17-20,22H,11-16H2,1H3,(H,35,36)(H,37,39).
What are the key properties of 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 59644169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).