N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C27H27F4N3O4 — CID 134609579

IUPACN-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCCO)nc(C2(CF)CCOCC2)c1
InChIInChI=1S/C27H27F4N3O4/c1-17-2-3-20(33-25(36)22-14-19(4-7-32-22)27(29,30)31)15-21(17)18-12-23(34-24(13-18)38-11-8-35)26(16-28)5-9-37-10-6-26/h2-4,7,12-15,35H,5-6,8-11,16H2,1H3,(H,33,36)
InChIKeyOVYWUDPPZFIWDA-UHFFFAOYSA-N
MW533.52 g/mol
LogP5.11
Rot. Bonds8

About N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 134609579) has the molecular formula C27H27F4N3O4 and a molecular weight of 533.52 g/mol. Its IUPAC name is N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID134609579
Molecular FormulaC27H27F4N3O4
Molecular Weight533.52 g/mol
Exact Mass533.19
IUPAC NameN-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCCO)nc(C2(CF)CCOCC2)c1
InChIInChI=1S/C27H27F4N3O4/c1-17-2-3-20(33-25(36)22-14-19(4-7-32-22)27(29,30)31)15-21(17)18-12-23(34-24(13-18)38-11-8-35)26(16-28)5-9-37-10-6-26/h2-4,7,12-15,35H,5-6,8-11,16H2,1H3,(H,33,36)
InChIKeyOVYWUDPPZFIWDA-UHFFFAOYSA-N
XLogP5.11
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 134609579) is N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCCO)nc(C2(CF)CCOCC2)c1.
What is the InChIKey of N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OVYWUDPPZFIWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O4/c1-17-2-3-20(33-25(36)22-14-19(4-7-32-22)27(29,30)31)15-21(17)18-12-23(34-24(13-18)38-11-8-35)26(16-28)5-9-37-10-6-26/h2-4,7,12-15,35H,5-6,8-11,16H2,1H3,(H,33,36).
What are the key properties of N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 533.52 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 134609579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).