N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C26H29F4N5O3S — CID 122632232

IUPACN-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C26H29F4N5O3S/c1-2-3-4-17-38-21-9-11-22(12-10-21)39(36,37)35-15-13-34(14-16-35)25-32-23(26(28,29)30)18-24(33-25)31-20-7-5-19(27)6-8-20/h5-12,18H,2-4,13-17H2,1H3,(H,31,32,33)
InChIKeyKVRKDRJOVYSRGF-UHFFFAOYSA-N
MW567.61 g/mol
LogP5.46
Rot. Bonds10

About N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 122632232) has the molecular formula C26H29F4N5O3S and a molecular weight of 567.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID122632232
Molecular FormulaC26H29F4N5O3S
Molecular Weight567.61 g/mol
Exact Mass567.19
IUPAC NameN-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C26H29F4N5O3S/c1-2-3-4-17-38-21-9-11-22(12-10-21)39(36,37)35-15-13-34(14-16-35)25-32-23(26(28,29)30)18-24(33-25)31-20-7-5-19(27)6-8-20/h5-12,18H,2-4,13-17H2,1H3,(H,31,32,33)
InChIKeyKVRKDRJOVYSRGF-UHFFFAOYSA-N
XLogP5.46
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 122632232) is N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine is CCCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(C(F)(F)F)n3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is KVRKDRJOVYSRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O3S/c1-2-3-4-17-38-21-9-11-22(12-10-21)39(36,37)35-15-13-34(14-16-35)25-32-23(26(28,29)30)18-24(33-25)31-20-7-5-19(27)6-8-20/h5-12,18H,2-4,13-17H2,1H3,(H,31,32,33).
What are the key properties of N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 567.61 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 122632232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).