1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

C27H31F3N6OS — CID 167479009

IUPAC1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
SMILESCN1CCN(c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)C(O)C4)cc3)ccn2)CC1
InChIInChI=1S/C27H31F3N6OS/c1-34-12-14-35(15-13-34)26-16-20(8-10-31-26)19-2-5-22(6-3-19)38-36-11-9-23(24(37)18-36)33-25-7-4-21(17-32-25)27(28,29)30/h2-8,10,16-17,23-24,37H,9,11-15,18H2,1H3,(H,32,33)
InChIKeyKVXQKTMYXFCUQB-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (PubChem CID 167479009) has the molecular formula C27H31F3N6OS and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
PubChem CID167479009
Molecular FormulaC27H31F3N6OS
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC Name1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
SMILESCN1CCN(c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)C(O)C4)cc3)ccn2)CC1
InChIInChI=1S/C27H31F3N6OS/c1-34-12-14-35(15-13-34)26-16-20(8-10-31-26)19-2-5-22(6-3-19)38-36-11-9-23(24(37)18-36)33-25-7-4-21(17-32-25)27(28,29)30/h2-8,10,16-17,23-24,37H,9,11-15,18H2,1H3,(H,32,33)
InChIKeyKVXQKTMYXFCUQB-UHFFFAOYSA-N
XLogP4.47
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 167479082
6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one
CID 167479011
5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one
CID 167479072
(3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 170282543
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 167479191
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one
CID 167479352
N-[4-[4-[2-(triazol-2-yl)-4-pyridinyl]phenyl]sulfanylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164877994
N-[1-[4-(1H-indol-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479187
1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide
CID 167479240
N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479125
5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 167479081
4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one
CID 167479323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The IUPAC name of 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (CID 167479009) is 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.
What is the SMILES notation for 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The canonical SMILES for 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is CN1CCN(c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)C(O)C4)cc3)ccn2)CC1.
What is the InChIKey of 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The InChIKey is KVXQKTMYXFCUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6OS/c1-34-12-14-35(15-13-34)26-16-20(8-10-31-26)19-2-5-22(6-3-19)38-36-11-9-23(24(37)18-36)33-25-7-4-21(17-32-25)27(28,29)30/h2-8,10,16-17,23-24,37H,9,11-15,18H2,1H3,(H,32,33).
What are the key properties of 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol has a molecular weight of 544.65 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is sourced from PubChem (CID 167479009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).