2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol

C28H28F6N2O2 — CID 155046130

IUPAC2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
SMILESOC(CNC(COCC1CC1)Cc1ccccc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C28H28F6N2O2/c29-27(30,31)21-10-8-20(9-11-21)24-13-12-23(26(36-24)28(32,33)34)25(37)15-35-22(17-38-16-19-6-7-19)14-18-4-2-1-3-5-18/h1-5,8-13,19,22,25,35,37H,6-7,14-17H2
InChIKeyBNBLBFKZDJLIPG-UHFFFAOYSA-N
MW538.53 g/mol
LogP6.45
Rot. Bonds11

About 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol

2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (PubChem CID 155046130) has the molecular formula C28H28F6N2O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
PubChem CID155046130
Molecular FormulaC28H28F6N2O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC Name2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
SMILESOC(CNC(COCC1CC1)Cc1ccccc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C28H28F6N2O2/c29-27(30,31)21-10-8-20(9-11-21)24-13-12-23(26(36-24)28(32,33)34)25(37)15-35-22(17-38-16-19-6-7-19)14-18-4-2-1-3-5-18/h1-5,8-13,19,22,25,35,37H,6-7,14-17H2
InChIKeyBNBLBFKZDJLIPG-UHFFFAOYSA-N
XLogP6.45
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The IUPAC name of 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (CID 155046130) is 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.
What is the SMILES notation for 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The canonical SMILES for 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is OC(CNC(COCC1CC1)Cc1ccccc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The InChIKey is BNBLBFKZDJLIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N2O2/c29-27(30,31)21-10-8-20(9-11-21)24-13-12-23(26(36-24)28(32,33)34)25(37)15-35-22(17-38-16-19-6-7-19)14-18-4-2-1-3-5-18/h1-5,8-13,19,22,25,35,37H,6-7,14-17H2.
What are the key properties of 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol has a molecular weight of 538.53 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is sourced from PubChem (CID 155046130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).