6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide

C27H28ClF5N6O — CID 58228147

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCCCC3)ccc12
InChIInChI=1S/C27H28ClF5N6O/c28-19-5-6-20-18(4-7-22(37-20)39-10-2-1-3-11-39)23(19)24(40)34-16-21(38-12-8-26(29,30)9-13-38)17-14-35-25(36-15-17)27(31,32)33/h4-7,14-15,21H,1-3,8-13,16H2,(H,34,40)
InChIKeyFNUFHVSVYCULMY-UHFFFAOYSA-N
MW583.01 g/mol
LogP5.89
Rot. Bonds6

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide (PubChem CID 58228147) has the molecular formula C27H28ClF5N6O and a molecular weight of 583.01 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide
PubChem CID58228147
Molecular FormulaC27H28ClF5N6O
Molecular Weight583.01 g/mol
Exact Mass582.19
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCCCC3)ccc12
InChIInChI=1S/C27H28ClF5N6O/c28-19-5-6-20-18(4-7-22(37-20)39-10-2-1-3-11-39)23(19)24(40)34-16-21(38-12-8-26(29,30)9-13-38)17-14-35-25(36-15-17)27(31,32)33/h4-7,14-15,21H,1-3,8-13,16H2,(H,34,40)
InChIKeyFNUFHVSVYCULMY-UHFFFAOYSA-N
XLogP5.89
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.01
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide (CID 58228147) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCCCC3)ccc12.
What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide?
The InChIKey is FNUFHVSVYCULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF5N6O/c28-19-5-6-20-18(4-7-22(37-20)39-10-2-1-3-11-39)23(19)24(40)34-16-21(38-12-8-26(29,30)9-13-38)17-14-35-25(36-15-17)27(31,32)33/h4-7,14-15,21H,1-3,8-13,16H2,(H,34,40).
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide has a molecular weight of 583.01 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperidin-1-ylquinoline-5-carboxamide is sourced from PubChem (CID 58228147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).