1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide

C30H33ClF4N4O2 — CID 156502422

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide
SMILESCCOc1ccccc1-c1ncc(C2(C(=O)NCCN(C)C)CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)cc1F
InChIInChI=1S/C30H33ClF4N4O2/c1-4-41-26-8-6-5-7-22(26)27-24(32)18-21(19-37-27)29(28(40)36-13-16-38(2)3)11-14-39(15-12-29)25-10-9-20(17-23(25)31)30(33,34)35/h5-10,17-19H,4,11-16H2,1-3H3,(H,36,40)
InChIKeyPSDFNKJAWGIZTK-UHFFFAOYSA-N
MW593.07 g/mol
LogP6.17
Rot. Bonds9

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide

1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 156502422) has the molecular formula C30H33ClF4N4O2 and a molecular weight of 593.07 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide
PubChem CID156502422
Molecular FormulaC30H33ClF4N4O2
Molecular Weight593.07 g/mol
Exact Mass592.22
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide
SMILESCCOc1ccccc1-c1ncc(C2(C(=O)NCCN(C)C)CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)cc1F
InChIInChI=1S/C30H33ClF4N4O2/c1-4-41-26-8-6-5-7-22(26)27-24(32)18-21(19-37-27)29(28(40)36-13-16-38(2)3)11-14-39(15-12-29)25-10-9-20(17-23(25)31)30(33,34)35/h5-10,17-19H,4,11-16H2,1-3H3,(H,36,40)
InChIKeyPSDFNKJAWGIZTK-UHFFFAOYSA-N
XLogP6.17
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.07
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502340
N-[2-(dimethylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
CID 156502292
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)
CID 170576658
4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502294
1-(4-chloro-2-cyanophenyl)-N-[1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide
CID 170159506
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502363
2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 156502293
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502806
1-[2-cyano-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(dimethylamino)propan-2-yl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
CID 156502126
N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide
CID 156502211
methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
CID 156502555
N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 156736222

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide (CID 156502422) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide is CCOc1ccccc1-c1ncc(C2(C(=O)NCCN(C)C)CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)cc1F.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide?
The InChIKey is PSDFNKJAWGIZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF4N4O2/c1-4-41-26-8-6-5-7-22(26)27-24(32)18-21(19-37-27)29(28(40)36-13-16-38(2)3)11-14-39(15-12-29)25-10-9-20(17-23(25)31)30(33,34)35/h5-10,17-19H,4,11-16H2,1-3H3,(H,36,40).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide?
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 593.07 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).