2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol

C30H37F2N3O — CID 10391005

IUPAC2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)C)c1
InChIInChI=1S/C30H37F2N3O/c1-22(2)35(28-21-23(3)5-14-29(28)36)16-4-15-33-17-19-34(20-18-33)30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h5-14,21-22,30,36H,4,15-20H2,1-3H3
InChIKeyNSUVXNFYKVHTSF-UHFFFAOYSA-N
MW493.64 g/mol
LogP5.99
Rot. Bonds9

About 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol

2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (PubChem CID 10391005) has the molecular formula C30H37F2N3O and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
PubChem CID10391005
Molecular FormulaC30H37F2N3O
Molecular Weight493.64 g/mol
Exact Mass493.29
IUPAC Name2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)C)c1
InChIInChI=1S/C30H37F2N3O/c1-22(2)35(28-21-23(3)5-14-29(28)36)16-4-15-33-17-19-34(20-18-33)30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h5-14,21-22,30,36H,4,15-20H2,1-3H3
InChIKeyNSUVXNFYKVHTSF-UHFFFAOYSA-N
XLogP5.99
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10934303, Example 20
CID 137348774
2-(4-Benzhydrylpiperazin-1-yl)phenol
CID 2406292
2-(4-Benzylpiperazin-1-yl)phenol
CID 8529065
4-({3-[4-(4-Fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol
CID 23723473
4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol
CID 45489112
2-(dimethylamino)-4-[(E)-2-[3-[(E)-2-[3-(dimethylamino)-4-hydroxyphenyl]ethenyl]phenyl]ethenyl]phenol
CID 24786219
US10934303, Example 28
CID 138493001
4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol
CID 138493127
2-[3-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methylphenol
CID 9955484
2-[3-(4-Benzhydryloxypiperidin-1-yl)propylamino]-4-methylphenol
CID 9980138
4-Tert-butyl-2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]phenol
CID 10005858
2-[3-[4-[Hydroxy(diphenyl)methyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
CID 10254232

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The IUPAC name of 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (CID 10391005) is 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The canonical SMILES for 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol is Cc1ccc(O)c(N(CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)C)c1.
What is the InChIKey of 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The InChIKey is NSUVXNFYKVHTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O/c1-22(2)35(28-21-23(3)5-14-29(28)36)16-4-15-33-17-19-34(20-18-33)30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h5-14,21-22,30,36H,4,15-20H2,1-3H3.
What are the key properties of 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol has a molecular weight of 493.64 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl-propan-2-ylamino]-4-methylphenol is sourced from PubChem (CID 10391005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).