N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide

C26H21F5N4O3 — CID 150325479

IUPACN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H21F5N4O3/c1-37-25-18(4-7-23(34-25)26(29,30)31)24(36)33-20-12-15(14-32)2-5-21(20)35-10-8-17(9-11-35)38-22-6-3-16(27)13-19(22)28/h2-7,12-13,17H,8-11H2,1H3,(H,33,36)
InChIKeyGONTYARKFANCHZ-UHFFFAOYSA-N
MW532.47 g/mol
LogP5.56
Rot. Bonds6

About N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 150325479) has the molecular formula C26H21F5N4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID150325479
Molecular FormulaC26H21F5N4O3
Molecular Weight532.47 g/mol
Exact Mass532.15
IUPAC NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H21F5N4O3/c1-37-25-18(4-7-23(34-25)26(29,30)31)24(36)33-20-12-15(14-32)2-5-21(20)35-10-8-17(9-11-35)38-22-6-3-16(27)13-19(22)28/h2-7,12-13,17H,8-11H2,1H3,(H,33,36)
InChIKeyGONTYARKFANCHZ-UHFFFAOYSA-N
XLogP5.56
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide (CID 150325479) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide is COc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is GONTYARKFANCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N4O3/c1-37-25-18(4-7-23(34-25)26(29,30)31)24(36)33-20-12-15(14-32)2-5-21(20)35-10-8-17(9-11-35)38-22-6-3-16(27)13-19(22)28/h2-7,12-13,17H,8-11H2,1H3,(H,33,36).
What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 532.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 150325479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).