N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H28F3N3O3 — CID 135133665

IUPACN-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C27H28F3N3O3/c1-17-5-6-22(32-26(35)19-3-2-4-21(13-19)27(28,29)30)16-23(17)20-14-24(18-7-11-36-12-8-18)33-25(15-20)31-9-10-34/h2-6,13-16,18,34H,7-12H2,1H3,(H,31,33)(H,32,35)
InChIKeyQQKXKFGXJFXNAE-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.63
Rot. Bonds7

About N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 135133665) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID135133665
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC NameN-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C27H28F3N3O3/c1-17-5-6-22(32-26(35)19-3-2-4-21(13-19)27(28,29)30)16-23(17)20-14-24(18-7-11-36-12-8-18)33-25(15-20)31-9-10-34/h2-6,13-16,18,34H,7-12H2,1H3,(H,31,33)(H,32,35)
InChIKeyQQKXKFGXJFXNAE-UHFFFAOYSA-N
XLogP5.63
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 135133665) is N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QQKXKFGXJFXNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-17-5-6-22(32-26(35)19-3-2-4-21(13-19)27(28,29)30)16-23(17)20-14-24(18-7-11-36-12-8-18)33-25(15-20)31-9-10-34/h2-6,13-16,18,34H,7-12H2,1H3,(H,31,33)(H,32,35).
What are the key properties of N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 499.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135133665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).