1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone

C31H39F6N3O2 — CID 142220127

IUPAC1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)C[C@@H]2C(C)C)CC1
InChIInChI=1S/C31H39F6N3O2/c1-20(2)27-19-39(16-17-40(27)28(42)18-22-12-14-38(15-13-22)21(3)41)29(23-4-8-25(9-5-23)30(32,33)34)24-6-10-26(11-7-24)31(35,36)37/h4-11,20,22,27-29,42H,12-19H2,1-3H3/t27-,28?/m1/s1
InChIKeyVLOHKYLJLBQEHQ-QXPUDEPPSA-N
MW599.66 g/mol
LogP6.42
Rot. Bonds7

About 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone

1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone (PubChem CID 142220127) has the molecular formula C31H39F6N3O2 and a molecular weight of 599.66 g/mol. Its IUPAC name is 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone
PubChem CID142220127
Molecular FormulaC31H39F6N3O2
Molecular Weight599.66 g/mol
Exact Mass599.29
IUPAC Name1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)C[C@@H]2C(C)C)CC1
InChIInChI=1S/C31H39F6N3O2/c1-20(2)27-19-39(16-17-40(27)28(42)18-22-12-14-38(15-13-22)21(3)41)29(23-4-8-25(9-5-23)30(32,33)34)24-6-10-26(11-7-24)31(35,36)37/h4-11,20,22,27-29,42H,12-19H2,1-3H3/t27-,28?/m1/s1
InChIKeyVLOHKYLJLBQEHQ-QXPUDEPPSA-N
XLogP6.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone (CID 142220127) is 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CC(O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)C[C@@H]2C(C)C)CC1.
What is the InChIKey of 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone?
The InChIKey is VLOHKYLJLBQEHQ-QXPUDEPPSA-N. The full InChI is InChI=1S/C31H39F6N3O2/c1-20(2)27-19-39(16-17-40(27)28(42)18-22-12-14-38(15-13-22)21(3)41)29(23-4-8-25(9-5-23)30(32,33)34)24-6-10-26(11-7-24)31(35,36)37/h4-11,20,22,27-29,42H,12-19H2,1-3H3/t27-,28?/m1/s1.
What are the key properties of 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone?
1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone has a molecular weight of 599.66 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2S)-4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-hydroxyethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142220127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).