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

C20H18ClF3N4O4 — CID 139928631

IUPAC[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccccc1C(=O)N(OC(=O)C(F)(F)F)c1ccc(Cl)cn1)C1CCNCC1
InChIInChI=1S/C20H18ClF3N4O4/c21-13-5-6-16(26-11-13)28(32-19(31)20(22,23)24)18(30)14-3-1-2-4-15(14)27-17(29)12-7-9-25-10-8-12/h1-6,11-12,25H,7-10H2,(H,27,29)
InChIKeyILUIOVFNVVLECD-UHFFFAOYSA-N
MW470.84 g/mol
LogP3.34
Rot. Bonds4

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

[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139928631) has the molecular formula C20H18ClF3N4O4 and a molecular weight of 470.84 g/mol. Its IUPAC name is [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID139928631
Molecular FormulaC20H18ClF3N4O4
Molecular Weight470.84 g/mol
Exact Mass470.10
IUPAC Name[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccccc1C(=O)N(OC(=O)C(F)(F)F)c1ccc(Cl)cn1)C1CCNCC1
InChIInChI=1S/C20H18ClF3N4O4/c21-13-5-6-16(26-11-13)28(32-19(31)20(22,23)24)18(30)14-3-1-2-4-15(14)27-17(29)12-7-9-25-10-8-12/h1-6,11-12,25H,7-10H2,(H,27,29)
InChIKeyILUIOVFNVVLECD-UHFFFAOYSA-N
XLogP3.34
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928647
[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928643
[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928644
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide
CID 87940983
piperidin-4-yl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
CID 87941257
N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 18072532
piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
CID 87941059
N-[2-(ethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 119284316
N-(3-chloro-2-fluorophenyl)piperidine-4-carboxamide
CID 28969320
N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119305471
N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119864102
N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-N-pyridin-4-ylpiperidine-4-carboxamide;hydrochloride
CID 69350924

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (CID 139928631) is [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is O=C(Nc1ccccc1C(=O)N(OC(=O)C(F)(F)F)c1ccc(Cl)cn1)C1CCNCC1.
What is the InChIKey of [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is ILUIOVFNVVLECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4/c21-13-5-6-16(26-11-13)28(32-19(31)20(22,23)24)18(30)14-3-1-2-4-15(14)27-17(29)12-7-9-25-10-8-12/h1-6,11-12,25H,7-10H2,(H,27,29).
What are the key properties of [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 470.84 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139928631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).