[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate

C17H14Cl2F3N3O2 — CID 110208789

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C17H14Cl2F3N3O2/c18-11-1-3-12(4-2-11)24-16(26)27-13-5-6-25(9-13)15-14(19)7-10(8-23-15)17(20,21)22/h1-4,7-8,13H,5-6,9H2,(H,24,26)
InChIKeyARFKZGZLRDTFEP-UHFFFAOYSA-N
MW420.22 g/mol
LogP5.23
Rot. Bonds3

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate (PubChem CID 110208789) has the molecular formula C17H14Cl2F3N3O2 and a molecular weight of 420.22 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate
PubChem CID110208789
Molecular FormulaC17H14Cl2F3N3O2
Molecular Weight420.22 g/mol
Exact Mass419.04
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C17H14Cl2F3N3O2/c18-11-1-3-12(4-2-11)24-16(26)27-13-5-6-25(9-13)15-14(19)7-10(8-23-15)17(20,21)22/h1-4,7-8,13H,5-6,9H2,(H,24,26)
InChIKeyARFKZGZLRDTFEP-UHFFFAOYSA-N
XLogP5.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.22
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate
CID 110208786
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
CID 118249912
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68801517
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
CID 1483732
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154865404
(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;hydrochloride
CID 71643949
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
5-chloro-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 133446217
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)piperidine-4-carboxamide
CID 9210826
3-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 110208547
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(cyclopentylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 55895494
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate (CID 110208789) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)OC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is ARFKZGZLRDTFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3N3O2/c18-11-1-3-12(4-2-11)24-16(26)27-13-5-6-25(9-13)15-14(19)7-10(8-23-15)17(20,21)22/h1-4,7-8,13H,5-6,9H2,(H,24,26).
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 420.22 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 110208789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).