N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide

C28H27F3N4O2S — CID 134303556

IUPACN-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCC(OCc2ccccc2F)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H27F3N4O2S/c29-22-8-2-1-5-18(22)16-37-19-10-13-35(14-11-19)24(26-25(27(30)31)34-17-38-26)15-33-28(36)21-6-3-9-23-20(21)7-4-12-32-23/h1-9,12,17,19,24,27H,10-11,13-16H2,(H,33,36)
InChIKeyGQRCCHLOCURSJY-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.92
Rot. Bonds9

About N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide

N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide (PubChem CID 134303556) has the molecular formula C28H27F3N4O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide
PubChem CID134303556
Molecular FormulaC28H27F3N4O2S
Molecular Weight540.61 g/mol
Exact Mass540.18
IUPAC NameN-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCC(OCc2ccccc2F)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H27F3N4O2S/c29-22-8-2-1-5-18(22)16-37-19-10-13-35(14-11-19)24(26-25(27(30)31)34-17-38-26)15-33-28(36)21-6-3-9-23-20(21)7-4-12-32-23/h1-9,12,17,19,24,27H,10-11,13-16H2,(H,33,36)
InChIKeyGQRCCHLOCURSJY-UHFFFAOYSA-N
XLogP5.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide (CID 134303556) is N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1scnc1C(F)F)N1CCC(OCc2ccccc2F)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is GQRCCHLOCURSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2S/c29-22-8-2-1-5-18(22)16-37-19-10-13-35(14-11-19)24(26-25(27(30)31)34-17-38-26)15-33-28(36)21-6-3-9-23-20(21)7-4-12-32-23/h1-9,12,17,19,24,27H,10-11,13-16H2,(H,33,36).
What are the key properties of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide?
N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 134303556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).