4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C30H36F3N5O — CID 167660551

IUPAC4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1ccc(CN2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3NC3CCC(O)CC3)CC2)cc1
InChIInChI=1S/C30H36F3N5O/c1-20-5-7-21(8-6-20)19-38-15-13-22(14-16-38)27-18-34-29(36-25-4-2-3-23(17-25)30(31,32)33)37-28(27)35-24-9-11-26(39)12-10-24/h2-8,17-18,22,24,26,39H,9-16,19H2,1H3,(H2,34,35,36,37)
InChIKeyRWXQUZHRTYKAPU-UHFFFAOYSA-N
MW539.65 g/mol
LogP6.64
Rot. Bonds7

About 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 167660551) has the molecular formula C30H36F3N5O and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID167660551
Molecular FormulaC30H36F3N5O
Molecular Weight539.65 g/mol
Exact Mass539.29
IUPAC Name4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1ccc(CN2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3NC3CCC(O)CC3)CC2)cc1
InChIInChI=1S/C30H36F3N5O/c1-20-5-7-21(8-6-20)19-38-15-13-22(14-16-38)27-18-34-29(36-25-4-2-3-23(17-25)30(31,32)33)37-28(27)35-24-9-11-26(39)12-10-24/h2-8,17-18,22,24,26,39H,9-16,19H2,1H3,(H2,34,35,36,37)
InChIKeyRWXQUZHRTYKAPU-UHFFFAOYSA-N
XLogP6.64
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[1-(3,3-dimethylcyclobutyl)piperidin-4-yl]-2-(3-methylanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 167580196
4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 166510464
5-chloro-2-N-(4-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768832
4-[[4-[(1-benzylpiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexan-1-ol
CID 117089717
4-[[5-cyclohexyl-2-[(2-piperidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 167653105
5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine
CID 54048265
4-[[5-(1-cyclohexylpiperidin-4-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 153365816
[4-[[2-(4-fluoroanilino)-5-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino]cyclohexyl]methanol
CID 153365838
6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091108
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314
5-fluoro-2-[4-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]phenyl]pyrimidine
CID 141285088
4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039444

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 167660551) is 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1ccc(CN2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3NC3CCC(O)CC3)CC2)cc1.
What is the InChIKey of 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is RWXQUZHRTYKAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O/c1-20-5-7-21(8-6-20)19-38-15-13-22(14-16-38)27-18-34-29(36-25-4-2-3-23(17-25)30(31,32)33)37-28(27)35-24-9-11-26(39)12-10-24/h2-8,17-18,22,24,26,39H,9-16,19H2,1H3,(H2,34,35,36,37).
What are the key properties of 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 539.65 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167660551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).