N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide

C25H18ClF6N3O3 — CID 168960258

IUPACN-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)C1CN(C(=O)c2cc(F)cc(-c3ccncc3)c2)CC(F)(F)C1
InChIInChI=1S/C25H18ClF6N3O3/c26-18-8-20(10-21(9-18)38-25(30,31)32)34-22(36)17-11-24(28,29)13-35(12-17)23(37)16-5-15(6-19(27)7-16)14-1-3-33-4-2-14/h1-10,17H,11-13H2,(H,34,36)
InChIKeyPTOFKNRAHSMBJS-UHFFFAOYSA-N
MW557.88 g/mol
LogP6.18
Rot. Bonds5

About N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide

N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide (PubChem CID 168960258) has the molecular formula C25H18ClF6N3O3 and a molecular weight of 557.88 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide
PubChem CID168960258
Molecular FormulaC25H18ClF6N3O3
Molecular Weight557.88 g/mol
Exact Mass557.09
IUPAC NameN-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)C1CN(C(=O)c2cc(F)cc(-c3ccncc3)c2)CC(F)(F)C1
InChIInChI=1S/C25H18ClF6N3O3/c26-18-8-20(10-21(9-18)38-25(30,31)32)34-22(36)17-11-24(28,29)13-35(12-17)23(37)16-5-15(6-19(27)7-16)14-1-3-33-4-2-14/h1-10,17H,11-13H2,(H,34,36)
InChIKeyPTOFKNRAHSMBJS-UHFFFAOYSA-N
XLogP6.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.88
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide (CID 168960258) is N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide is O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)C1CN(C(=O)c2cc(F)cc(-c3ccncc3)c2)CC(F)(F)C1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide?
The InChIKey is PTOFKNRAHSMBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF6N3O3/c26-18-8-20(10-21(9-18)38-25(30,31)32)34-22(36)17-11-24(28,29)13-35(12-17)23(37)16-5-15(6-19(27)7-16)14-1-3-33-4-2-14/h1-10,17H,11-13H2,(H,34,36).
What are the key properties of N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide?
N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide has a molecular weight of 557.88 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethoxy)phenyl]-5,5-difluoro-1-(3-fluoro-5-pyridin-4-ylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 168960258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).