4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

C30H33F3N2O4 — CID 147446344

IUPAC4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC1CC1
InChIInChI=1S/C30H33F3N2O4/c1-28(2,34)21-16-23(18-5-8-20(9-6-18)30(31,32)33)35-27(17-21)29(3,37)14-13-24(36)19-7-12-25(26(15-19)38-4)39-22-10-11-22/h5-9,12,15-17,22,37H,10-11,13-14,34H2,1-4H3
InChIKeyDXERHWLTDISCII-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.38
Rot. Bonds10

About 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (PubChem CID 147446344) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
PubChem CID147446344
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Name4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC1CC1
InChIInChI=1S/C30H33F3N2O4/c1-28(2,34)21-16-23(18-5-8-20(9-6-18)30(31,32)33)35-27(17-21)29(3,37)14-13-24(36)19-7-12-25(26(15-19)38-4)39-22-10-11-22/h5-9,12,15-17,22,37H,10-11,13-14,34H2,1-4H3
InChIKeyDXERHWLTDISCII-UHFFFAOYSA-N
XLogP6.38
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11420976, Example 3
CID 156809883
US11420976, Example 1
CID 156809900
US11420976, Example 51
CID 163884105
US11420976, Example 7
CID 165436682
US11420976, Example 8
CID 165436683
US11420976, Example 20
CID 165436688
US11420976, Example 22
CID 165436689
US11420976, Example 26
CID 165436692
US11420976, Example 49
CID 165436710
US11420976, Example 4
CID 156809853
US11420976, Example 2
CID 156809871
US11420976, Example 47
CID 156809879

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (CID 147446344) is 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC1CC1.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The InChIKey is DXERHWLTDISCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-28(2,34)21-16-23(18-5-8-20(9-6-18)30(31,32)33)35-27(17-21)29(3,37)14-13-24(36)19-7-12-25(26(15-19)38-4)39-22-10-11-22/h5-9,12,15-17,22,37H,10-11,13-14,34H2,1-4H3.
What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one has a molecular weight of 542.60 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 147446344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).