1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide

C33H28F5N3O2 — CID 59527772

IUPAC1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1(c2ccc(C(F)(F)F)nc2)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C33H28F5N3O2/c1-21(22-6-11-27(34)12-7-22)40-31(43)32(26-10-15-29(39-20-26)33(36,37)38)16-18-41(19-17-32)30(42)25-4-2-23(3-5-25)24-8-13-28(35)14-9-24/h2-15,20-21H,16-19H2,1H3,(H,40,43)/t21-/m0/s1
InChIKeyWHOZTQMIIRAHBY-NRFANRHFSA-N
MW593.60 g/mol
LogP7.10
Rot. Bonds6

About 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide

1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 59527772) has the molecular formula C33H28F5N3O2 and a molecular weight of 593.60 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
PubChem CID59527772
Molecular FormulaC33H28F5N3O2
Molecular Weight593.60 g/mol
Exact Mass593.21
IUPAC Name1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1(c2ccc(C(F)(F)F)nc2)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C33H28F5N3O2/c1-21(22-6-11-27(34)12-7-22)40-31(43)32(26-10-15-29(39-20-26)33(36,37)38)16-18-41(19-17-32)30(42)25-4-2-23(3-5-25)24-8-13-28(35)14-9-24/h2-15,20-21H,16-19H2,1H3,(H,40,43)/t21-/m0/s1
InChIKeyWHOZTQMIIRAHBY-NRFANRHFSA-N
XLogP7.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide (CID 59527772) is 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide is C[C@H](NC(=O)C1(c2ccc(C(F)(F)F)nc2)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?
The InChIKey is WHOZTQMIIRAHBY-NRFANRHFSA-N. The full InChI is InChI=1S/C33H28F5N3O2/c1-21(22-6-11-27(34)12-7-22)40-31(43)32(26-10-15-29(39-20-26)33(36,37)38)16-18-41(19-17-32)30(42)25-4-2-23(3-5-25)24-8-13-28(35)14-9-24/h2-15,20-21H,16-19H2,1H3,(H,40,43)/t21-/m0/s1.
What are the key properties of 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?
1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 593.60 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)benzoyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 59527772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).