N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide

C29H30F3N3O4 — CID 134609343

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3(C(F)(F)F)CC3)c2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C29H30F3N3O4/c1-18-2-3-22(34-27(37)20-4-9-33-25(15-20)28(7-8-28)29(30,31)32)17-23(18)21-14-24(19-5-11-38-12-6-19)35-26(16-21)39-13-10-36/h2-4,9,14-17,19,36H,5-8,10-13H2,1H3,(H,34,37)
InChIKeyXIPDXUIVFHOFTM-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.56
Rot. Bonds8

About N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide

N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide (PubChem CID 134609343) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide
PubChem CID134609343
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3(C(F)(F)F)CC3)c2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C29H30F3N3O4/c1-18-2-3-22(34-27(37)20-4-9-33-25(15-20)28(7-8-28)29(30,31)32)17-23(18)21-14-24(19-5-11-38-12-6-19)35-26(16-21)39-13-10-36/h2-4,9,14-17,19,36H,5-8,10-13H2,1H3,(H,34,37)
InChIKeyXIPDXUIVFHOFTM-UHFFFAOYSA-N
XLogP5.56
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.56
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-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide (CID 134609343) is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C3(C(F)(F)F)CC3)c2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide?
The InChIKey is XIPDXUIVFHOFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-18-2-3-22(34-27(37)20-4-9-33-25(15-20)28(7-8-28)29(30,31)32)17-23(18)21-14-24(19-5-11-38-12-6-19)35-26(16-21)39-13-10-36/h2-4,9,14-17,19,36H,5-8,10-13H2,1H3,(H,34,37).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 5.56, 8 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-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).