[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate

C21H20ClF3N4O5 — CID 139928647

IUPAC[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(NC(=O)C2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C21H20ClF3N4O5/c1-33-14-3-4-16(28-18(30)12-6-8-26-9-7-12)15(10-14)19(31)29(34-20(32)21(23,24)25)17-5-2-13(22)11-27-17/h2-5,10-12,26H,6-9H2,1H3,(H,28,30)
InChIKeyFGCUXHIIJOGHPF-UHFFFAOYSA-N
MW500.86 g/mol
LogP3.35
Rot. Bonds5

About [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate

[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139928647) has the molecular formula C21H20ClF3N4O5 and a molecular weight of 500.86 g/mol. Its IUPAC name is [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID139928647
Molecular FormulaC21H20ClF3N4O5
Molecular Weight500.86 g/mol
Exact Mass500.11
IUPAC Name[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(NC(=O)C2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C21H20ClF3N4O5/c1-33-14-3-4-16(28-18(30)12-6-8-26-9-7-12)15(10-14)19(31)29(34-20(32)21(23,24)25)17-5-2-13(22)11-27-17/h2-5,10-12,26H,6-9H2,1H3,(H,28,30)
InChIKeyFGCUXHIIJOGHPF-UHFFFAOYSA-N
XLogP3.35
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.86
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928631
[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928644
[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928643
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide
CID 87940983
N-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 63007077
N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119864102
2-[(5-chloropyridine-2-carbonyl)amino]-5-methoxybenzoic acid
CID 115410990
N-[2-(difluoromethoxy)-5-methoxyphenyl]piperidine-4-carboxamide
CID 43706019
N-(2-chloro-4-methoxyphenyl)cyclopentanecarboxamide
CID 110777920
N-(2-hydroxy-4-methoxyphenyl)cyclopentanecarboxamide
CID 146453828
N-(2-methoxy-4-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119298753
methyl 5-methoxy-2-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate
CID 120625991

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (CID 139928647) is [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is COc1ccc(NC(=O)C2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1.
What is the InChIKey of [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is FGCUXHIIJOGHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O5/c1-33-14-3-4-16(28-18(30)12-6-8-26-9-7-12)15(10-14)19(31)29(34-20(32)21(23,24)25)17-5-2-13(22)11-27-17/h2-5,10-12,26H,6-9H2,1H3,(H,28,30).
What are the key properties of [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 500.86 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139928647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).