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

C27H24F4N4O2S — CID 134303530

IUPACN-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cc(F)cc(F)c2)CC1)c1cccc2ncccc12
InChIInChI=1S/C27H24F4N4O2S/c28-16-11-17(29)13-19(12-16)37-18-6-9-35(10-7-18)23(25-24(26(30)31)34-15-38-25)14-33-27(36)21-3-1-5-22-20(21)4-2-8-32-22/h1-5,8,11-13,15,18,23,26H,6-7,9-10,14H2,(H,33,36)
InChIKeyPBODODFDUXSQCJ-UHFFFAOYSA-N
MW544.57 g/mol
LogP5.92
Rot. Bonds8

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

N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide (PubChem CID 134303530) has the molecular formula C27H24F4N4O2S and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide
PubChem CID134303530
Molecular FormulaC27H24F4N4O2S
Molecular Weight544.57 g/mol
Exact Mass544.16
IUPAC NameN-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cc(F)cc(F)c2)CC1)c1cccc2ncccc12
InChIInChI=1S/C27H24F4N4O2S/c28-16-11-17(29)13-19(12-16)37-18-6-9-35(10-7-18)23(25-24(26(30)31)34-15-38-25)14-33-27(36)21-3-1-5-22-20(21)4-2-8-32-22/h1-5,8,11-13,15,18,23,26H,6-7,9-10,14H2,(H,33,36)
InChIKeyPBODODFDUXSQCJ-UHFFFAOYSA-N
XLogP5.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
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-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide (CID 134303530) is N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cc(F)cc(F)c2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is PBODODFDUXSQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2S/c28-16-11-17(29)13-19(12-16)37-18-6-9-35(10-7-18)23(25-24(26(30)31)34-15-38-25)14-33-27(36)21-3-1-5-22-20(21)4-2-8-32-22/h1-5,8,11-13,15,18,23,26H,6-7,9-10,14H2,(H,33,36).
What are the key properties of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide?
N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 544.57 g/mol, XLogP of 5.92, 8 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-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 134303530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).