[1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate

C18H15ClF3N3O4 — CID 155069125

IUPAC[1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate
SMILESO=C(NCC1CCN(C(=O)c2ccc3cc(Cl)ccc3n2)C1)OC(=O)C(F)(F)F
InChIInChI=1S/C18H15ClF3N3O4/c19-12-2-4-13-11(7-12)1-3-14(24-13)15(26)25-6-5-10(9-25)8-23-17(28)29-16(27)18(20,21)22/h1-4,7,10H,5-6,8-9H2,(H,23,28)
InChIKeyLBLRGUWQHSZWQZ-UHFFFAOYSA-N
MW429.78 g/mol
LogP3.17
Rot. Bonds3

About [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate

[1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate (PubChem CID 155069125) has the molecular formula C18H15ClF3N3O4 and a molecular weight of 429.78 g/mol. Its IUPAC name is [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate
PubChem CID155069125
Molecular FormulaC18H15ClF3N3O4
Molecular Weight429.78 g/mol
Exact Mass429.07
IUPAC Name[1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate
SMILESO=C(NCC1CCN(C(=O)c2ccc3cc(Cl)ccc3n2)C1)OC(=O)C(F)(F)F
InChIInChI=1S/C18H15ClF3N3O4/c19-12-2-4-13-11(7-12)1-3-14(24-13)15(26)25-6-5-10(9-25)8-23-17(28)29-16(27)18(20,21)22/h1-4,7,10H,5-6,8-9H2,(H,23,28)
InChIKeyLBLRGUWQHSZWQZ-UHFFFAOYSA-N
XLogP3.17
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 155391643
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(7-chloroquinolin-2-yl)methanone
CID 124611498
tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate
CID 155741710
[4-[(6-chloroquinoline-2-carbonyl)amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 146506270
(4-aminopiperidin-1-yl)-(7-chloroquinolin-2-yl)methanone;dihydrochloride
CID 119374355
N-[[4-[(6-chloroquinolin-2-yl)carbamoyl]cyclohexyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166158850
[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl carbamate
CID 175221856
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67043022
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 67043349
[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 44628426
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502
[3-[[(6-chloroquinoline-2-carbonyl)amino]methyl]cyclopentyl]carbamic acid
CID 155069060

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate?
The IUPAC name of [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate (CID 155069125) is [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate is O=C(NCC1CCN(C(=O)c2ccc3cc(Cl)ccc3n2)C1)OC(=O)C(F)(F)F.
What is the InChIKey of [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate?
The InChIKey is LBLRGUWQHSZWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O4/c19-12-2-4-13-11(7-12)1-3-14(24-13)15(26)25-6-5-10(9-25)8-23-17(28)29-16(27)18(20,21)22/h1-4,7,10H,5-6,8-9H2,(H,23,28).
What are the key properties of [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate?
[1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate has a molecular weight of 429.78 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloroquinoline-2-carbonyl)pyrrolidin-3-yl]methylcarbamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 155069125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).