4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide

C19H22ClF3N4O2 — CID 125499998

IUPAC4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide
SMILESCC[C@H](C)NC(=O)C1(C#N)CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22ClF3N4O2/c1-3-12(2)25-16(28)18(11-24)6-8-27(9-7-18)17(29)26-13-4-5-15(20)14(10-13)19(21,22)23/h4-5,10,12H,3,6-9H2,1-2H3,(H,25,28)(H,26,29)/t12-/m0/s1
InChIKeyUNGZRDNSZPQMDE-LBPRGKRZSA-N
MW430.86 g/mol
LogP4.41
Rot. Bonds4

About 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide

4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide (PubChem CID 125499998) has the molecular formula C19H22ClF3N4O2 and a molecular weight of 430.86 g/mol. Its IUPAC name is 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide
PubChem CID125499998
Molecular FormulaC19H22ClF3N4O2
Molecular Weight430.86 g/mol
Exact Mass430.14
IUPAC Name4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide
SMILESCC[C@H](C)NC(=O)C1(C#N)CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22ClF3N4O2/c1-3-12(2)25-16(28)18(11-24)6-8-27(9-7-18)17(29)26-13-4-5-15(20)14(10-13)19(21,22)23/h4-5,10,12H,3,6-9H2,1-2H3,(H,25,28)(H,26,29)/t12-/m0/s1
InChIKeyUNGZRDNSZPQMDE-LBPRGKRZSA-N
XLogP4.41
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide with MolForge

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Related Compounds

2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 60646948
N-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 43243123
(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162635129
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106223
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23072101
2-N-butan-2-yl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109080291
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-(ethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122350668
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
N-(3-chloro-4-methylphenyl)-4-cyano-4-methylpiperidine-1-carboxamide
CID 103993100
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972109
8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
CID 16665567
ethyl 4-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108859140

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide?
The IUPAC name of 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide (CID 125499998) is 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide is CC[C@H](C)NC(=O)C1(C#N)CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide?
The InChIKey is UNGZRDNSZPQMDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22ClF3N4O2/c1-3-12(2)25-16(28)18(11-24)6-8-27(9-7-18)17(29)26-13-4-5-15(20)14(10-13)19(21,22)23/h4-5,10,12H,3,6-9H2,1-2H3,(H,25,28)(H,26,29)/t12-/m0/s1.
What are the key properties of 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide?
4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide has a molecular weight of 430.86 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide is sourced from PubChem (CID 125499998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).