5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide

C27H26F3N5O4 — CID 143146923

IUPAC5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide
SMILESC#CC(N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NC1(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C27H26F3N5O4/c1-3-17(31)22-21(23(36)34-26(11-12-26)25(37)35-13-5-4-6-14-35)33-24(39-22)16-7-9-18(38-2)20-15(16)8-10-19(32-20)27(28,29)30/h1,7-10,17H,4-6,11-14,31H2,2H3,(H,34,36)
InChIKeyWXMLPCTUQMFHCF-UHFFFAOYSA-N
MW541.53 g/mol
LogP3.83
Rot. Bonds6

About 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide

5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide (PubChem CID 143146923) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide
PubChem CID143146923
Molecular FormulaC27H26F3N5O4
Molecular Weight541.53 g/mol
Exact Mass541.19
IUPAC Name5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide
SMILESC#CC(N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NC1(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C27H26F3N5O4/c1-3-17(31)22-21(23(36)34-26(11-12-26)25(37)35-13-5-4-6-14-35)33-24(39-22)16-7-9-18(38-2)20-15(16)8-10-19(32-20)27(28,29)30/h1,7-10,17H,4-6,11-14,31H2,2H3,(H,34,36)
InChIKeyWXMLPCTUQMFHCF-UHFFFAOYSA-N
XLogP3.83
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide (CID 143146923) is 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide is C#CC(N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NC1(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WXMLPCTUQMFHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-3-17(31)22-21(23(36)34-26(11-12-26)25(37)35-13-5-4-6-14-35)33-24(39-22)16-7-9-18(38-2)20-15(16)8-10-19(32-20)27(28,29)30/h1,7-10,17H,4-6,11-14,31H2,2H3,(H,34,36).
What are the key properties of 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide?
5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).