4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

C22H21F3N4O2S — CID 71565962

IUPAC4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESNC(=O)c1cc(-c2cnc(C3CC3)s2)c2ccc(CN3CCOC(C(F)(F)F)C3)cc2n1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)19-11-29(5-6-31-19)10-12-1-4-14-15(8-17(20(26)30)28-16(14)7-12)18-9-27-21(32-18)13-2-3-13/h1,4,7-9,13,19H,2-3,5-6,10-11H2,(H2,26,30)
InChIKeyPIRGOWKQRFTEFV-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.10
Rot. Bonds5

About 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (PubChem CID 71565962) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
PubChem CID71565962
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESNC(=O)c1cc(-c2cnc(C3CC3)s2)c2ccc(CN3CCOC(C(F)(F)F)C3)cc2n1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)19-11-29(5-6-31-19)10-12-1-4-14-15(8-17(20(26)30)28-16(14)7-12)18-9-27-21(32-18)13-2-3-13/h1,4,7-9,13,19H,2-3,5-6,10-11H2,(H2,26,30)
InChIKeyPIRGOWKQRFTEFV-UHFFFAOYSA-N
XLogP4.10
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (CID 71565962) is 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is NC(=O)c1cc(-c2cnc(C3CC3)s2)c2ccc(CN3CCOC(C(F)(F)F)C3)cc2n1.
What is the InChIKey of 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The InChIKey is PIRGOWKQRFTEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c23-22(24,25)19-11-29(5-6-31-19)10-12-1-4-14-15(8-17(20(26)30)28-16(14)7-12)18-9-27-21(32-18)13-2-3-13/h1,4,7-9,13,19H,2-3,5-6,10-11H2,(H2,26,30).
What are the key properties of 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 71565962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).