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

C27H28F3N3O4 — CID 134609618

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1
InChIInChI=1S/C27H28F3N3O4/c1-17-3-4-20(32-25(35)22-15-19(5-8-31-22)27(28,29)30)16-21(17)18-13-23(26(2)6-10-36-11-7-26)33-24(14-18)37-12-9-34/h3-5,8,13-16,34H,6-7,9-12H2,1-2H3,(H,32,35)
InChIKeyMSEDRPGTPQVXGJ-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.16
Rot. Bonds7

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

N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 134609618) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID134609618
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1
InChIInChI=1S/C27H28F3N3O4/c1-17-3-4-20(32-25(35)22-15-19(5-8-31-22)27(28,29)30)16-21(17)18-13-23(26(2)6-10-36-11-7-26)33-24(14-18)37-12-9-34/h3-5,8,13-16,34H,6-7,9-12H2,1-2H3,(H,32,35)
InChIKeyMSEDRPGTPQVXGJ-UHFFFAOYSA-N
XLogP5.16
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 134609618) is N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MSEDRPGTPQVXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-17-3-4-20(32-25(35)22-15-19(5-8-31-22)27(28,29)30)16-21(17)18-13-23(26(2)6-10-36-11-7-26)33-24(14-18)37-12-9-34/h3-5,8,13-16,34H,6-7,9-12H2,1-2H3,(H,32,35).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 515.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 134609618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).