N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide

C21H22ClF3N4O2 — CID 87940983

IUPACN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)C2CCNCC2)c(N(C(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C21H22ClF3N4O2/c1-2-13-3-5-16(28-19(30)14-7-9-26-10-8-14)17(11-13)29(20(31)21(23,24)25)18-6-4-15(22)12-27-18/h3-6,11-12,14,26H,2,7-10H2,1H3,(H,28,30)
InChIKeyXYTDKBFPNLHIMB-UHFFFAOYSA-N
MW454.88 g/mol
LogP4.46
Rot. Bonds5

About N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide

N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide (PubChem CID 87940983) has the molecular formula C21H22ClF3N4O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide
PubChem CID87940983
Molecular FormulaC21H22ClF3N4O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)C2CCNCC2)c(N(C(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C21H22ClF3N4O2/c1-2-13-3-5-16(28-19(30)14-7-9-26-10-8-14)17(11-13)29(20(31)21(23,24)25)18-6-4-15(22)12-27-18/h3-6,11-12,14,26H,2,7-10H2,1H3,(H,28,30)
InChIKeyXYTDKBFPNLHIMB-UHFFFAOYSA-N
XLogP4.46
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

piperidin-4-yl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
CID 87941257
N-[4-chloro-2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 87940850
[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928647
[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928631
N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]-4-ethylphenyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 20739781
N-(5-chloro-2-ethoxyphenyl)piperidine-4-carboxamide
CID 54862625
(3R)-N-(2,5-diethylphenyl)pyrrolidine-3-carboxamide
CID 124685796
N-(5-chloro-2-pyridinyl)-2-methyl-N-piperidin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 174614330
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 119314709
N-(6-chloro-4-methyl-3-pyridinyl)piperidine-4-carboxamide
CID 113264161
N-[2-(4-ethylphenyl)-2-methylpropyl]piperidine-4-carboxamide
CID 119334148
[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928644

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide (CID 87940983) is N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide is CCc1ccc(NC(=O)C2CCNCC2)c(N(C(=O)C(F)(F)F)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide?
The InChIKey is XYTDKBFPNLHIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2/c1-2-13-3-5-16(28-19(30)14-7-9-26-10-8-14)17(11-13)29(20(31)21(23,24)25)18-6-4-15(22)12-27-18/h3-6,11-12,14,26H,2,7-10H2,1H3,(H,28,30).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide?
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide has a molecular weight of 454.88 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 87940983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).