N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide

C27H27F4N3O2 — CID 121412991

IUPACN-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCOc1ccccc1C(F)(F)F)[C@@H](c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C27H27F4N3O2/c28-21-10-8-19(9-11-21)25(23-6-3-4-14-33-23)34(26(35)20-12-15-32-16-13-20)17-18-36-24-7-2-1-5-22(24)27(29,30)31/h1-11,14,20,25,32H,12-13,15-18H2/t25-/m0/s1
InChIKeyWOOONSHISITFBV-VWLOTQADSA-N
MW501.52 g/mol
LogP5.24
Rot. Bonds8

About N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide

N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 121412991) has the molecular formula C27H27F4N3O2 and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
PubChem CID121412991
Molecular FormulaC27H27F4N3O2
Molecular Weight501.52 g/mol
Exact Mass501.20
IUPAC NameN-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCOc1ccccc1C(F)(F)F)[C@@H](c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C27H27F4N3O2/c28-21-10-8-19(9-11-21)25(23-6-3-4-14-33-23)34(26(35)20-12-15-32-16-13-20)17-18-36-24-7-2-1-5-22(24)27(29,30)31/h1-11,14,20,25,32H,12-13,15-18H2/t25-/m0/s1
InChIKeyWOOONSHISITFBV-VWLOTQADSA-N
XLogP5.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide (CID 121412991) is N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide is O=C(C1CCNCC1)N(CCOc1ccccc1C(F)(F)F)[C@@H](c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is WOOONSHISITFBV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27F4N3O2/c28-21-10-8-19(9-11-21)25(23-6-3-4-14-33-23)34(26(35)20-12-15-32-16-13-20)17-18-36-24-7-2-1-5-22(24)27(29,30)31/h1-11,14,20,25,32H,12-13,15-18H2/t25-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121412991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).