6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C30H36ClF3N4O2 — CID 87286611

IUPAC6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCC(C)Oc1cc(CN2CCC(Nc3ncnc(Cl)c3Cc3ccccc3C(F)(F)F)CC2)cc(OC(C)C)c1
InChIInChI=1S/C30H36ClF3N4O2/c1-19(2)39-24-13-21(14-25(16-24)40-20(3)4)17-38-11-9-23(10-12-38)37-29-26(28(31)35-18-36-29)15-22-7-5-6-8-27(22)30(32,33)34/h5-8,13-14,16,18-20,23H,9-12,15,17H2,1-4H3,(H,35,36,37)
InChIKeyFEMJKEAPPYSSHQ-UHFFFAOYSA-N
MW577.09 g/mol
LogP7.39
Rot. Bonds10

About 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 87286611) has the molecular formula C30H36ClF3N4O2 and a molecular weight of 577.09 g/mol. Its IUPAC name is 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID87286611
Molecular FormulaC30H36ClF3N4O2
Molecular Weight577.09 g/mol
Exact Mass576.25
IUPAC Name6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCC(C)Oc1cc(CN2CCC(Nc3ncnc(Cl)c3Cc3ccccc3C(F)(F)F)CC2)cc(OC(C)C)c1
InChIInChI=1S/C30H36ClF3N4O2/c1-19(2)39-24-13-21(14-25(16-24)40-20(3)4)17-38-11-9-23(10-12-38)37-29-26(28(31)35-18-36-29)15-22-7-5-6-8-27(22)30(32,33)34/h5-8,13-14,16,18-20,23H,9-12,15,17H2,1-4H3,(H,35,36,37)
InChIKeyFEMJKEAPPYSSHQ-UHFFFAOYSA-N
XLogP7.39
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.09
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine
CID 68784815
N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazol-2-amine
CID 25132684
N-(3-chloro-2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 3931119
N-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 62880119
6-chloro-N-(1-ethylpiperidin-4-yl)-5-propan-2-ylpyrimidin-4-amine
CID 106193688
N-(1-benzylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 11793930
2-[[2-[[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]acetamide
CID 66912229
N-methyl-1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 63250554
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
1-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 55378502
N-(1-benzylpiperidin-4-yl)-6-methylquinazolin-4-amine
CID 162366578
4-N,4-N-dimethyl-6-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 171998479

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 87286611) is 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is CC(C)Oc1cc(CN2CCC(Nc3ncnc(Cl)c3Cc3ccccc3C(F)(F)F)CC2)cc(OC(C)C)c1.
What is the InChIKey of 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is FEMJKEAPPYSSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N4O2/c1-19(2)39-24-13-21(14-25(16-24)40-20(3)4)17-38-11-9-23(10-12-38)37-29-26(28(31)35-18-36-29)15-22-7-5-6-8-27(22)30(32,33)34/h5-8,13-14,16,18-20,23H,9-12,15,17H2,1-4H3,(H,35,36,37).
What are the key properties of 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 577.09 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 87286611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).