2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

C21H22F6N2O3 — CID 155055208

IUPAC2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESOC(CN[C@@H](O)COCC1CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H22F6N2O3/c22-20(23,24)15-5-3-13(4-6-15)16-7-14(8-18(29-16)21(25,26)27)17(30)9-28-19(31)11-32-10-12-1-2-12/h3-8,12,17,19,28,30-31H,1-2,9-11H2/t17?,19-/m0/s1
InChIKeyKBADQCHZEKQAHF-NNBQYGFHSA-N
MW464.41 g/mol
LogP4.15
Rot. Bonds9

About 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (PubChem CID 155055208) has the molecular formula C21H22F6N2O3 and a molecular weight of 464.41 g/mol. Its IUPAC name is 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
PubChem CID155055208
Molecular FormulaC21H22F6N2O3
Molecular Weight464.41 g/mol
Exact Mass464.15
IUPAC Name2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESOC(CN[C@@H](O)COCC1CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H22F6N2O3/c22-20(23,24)15-5-3-13(4-6-15)16-7-14(8-18(29-16)21(25,26)27)17(30)9-28-19(31)11-32-10-12-1-2-12/h3-8,12,17,19,28,30-31H,1-2,9-11H2/t17?,19-/m0/s1
InChIKeyKBADQCHZEKQAHF-NNBQYGFHSA-N
XLogP4.15
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The IUPAC name of 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (CID 155055208) is 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.
What is the SMILES notation for 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The canonical SMILES for 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is OC(CN[C@@H](O)COCC1CC1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The InChIKey is KBADQCHZEKQAHF-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H22F6N2O3/c22-20(23,24)15-5-3-13(4-6-15)16-7-14(8-18(29-16)21(25,26)27)17(30)9-28-19(31)11-32-10-12-1-2-12/h3-8,12,17,19,28,30-31H,1-2,9-11H2/t17?,19-/m0/s1.
What are the key properties of 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol has a molecular weight of 464.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-(cyclopropylmethoxy)-1-hydroxyethyl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 155055208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).