2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol

C25H26F4N2O — CID 143661322

IUPAC2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol
SMILESCC(O)(CC1=CCCC(CC2(C(F)(F)F)CC2)=CN1)c1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C25H26F4N2O/c1-23(32,19-7-5-18(6-8-19)22-10-9-20(26)16-31-22)14-21-4-2-3-17(15-30-21)13-24(11-12-24)25(27,28)29/h4-10,15-16,30,32H,2-3,11-14H2,1H3
InChIKeyMNNXTSLHTCTFPJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP6.37
Rot. Bonds6

About 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol

2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol (PubChem CID 143661322) has the molecular formula C25H26F4N2O and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol
PubChem CID143661322
Molecular FormulaC25H26F4N2O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol
SMILESCC(O)(CC1=CCCC(CC2(C(F)(F)F)CC2)=CN1)c1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C25H26F4N2O/c1-23(32,19-7-5-18(6-8-19)22-10-9-20(26)16-31-22)14-21-4-2-3-17(15-30-21)13-24(11-12-24)25(27,28)29/h4-10,15-16,30,32H,2-3,11-14H2,1H3
InChIKeyMNNXTSLHTCTFPJ-UHFFFAOYSA-N
XLogP6.37
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol?
The IUPAC name of 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol (CID 143661322) is 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol is CC(O)(CC1=CCCC(CC2(C(F)(F)F)CC2)=CN1)c1ccc(-c2ccc(F)cn2)cc1.
What is the InChIKey of 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol?
The InChIKey is MNNXTSLHTCTFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2O/c1-23(32,19-7-5-18(6-8-19)22-10-9-20(26)16-31-22)14-21-4-2-3-17(15-30-21)13-24(11-12-24)25(27,28)29/h4-10,15-16,30,32H,2-3,11-14H2,1H3.
What are the key properties of 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol?
2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol has a molecular weight of 446.49 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol is sourced from PubChem (CID 143661322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).