N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine

C29H31F6N5OS — CID 73296424

IUPACN-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine
SMILESFC(F)(F)Sc1ccc(NC2CCC(Oc3cc(N4CCC(Nc5ccc(C(F)(F)F)cc5)CC4)ncn3)CC2)cc1
InChIInChI=1S/C29H31F6N5OS/c30-28(31,32)19-1-3-20(4-2-19)39-23-13-15-40(16-14-23)26-17-27(37-18-36-26)41-24-9-5-21(6-10-24)38-22-7-11-25(12-8-22)42-29(33,34)35/h1-4,7-8,11-12,17-18,21,23-24,38-39H,5-6,9-10,13-16H2
InChIKeyTYPKQXZWVXTSHO-UHFFFAOYSA-N
MW611.66 g/mol
LogP7.99
Rot. Bonds8

About N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine

N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine (PubChem CID 73296424) has the molecular formula C29H31F6N5OS and a molecular weight of 611.66 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine
PubChem CID73296424
Molecular FormulaC29H31F6N5OS
Molecular Weight611.66 g/mol
Exact Mass611.22
IUPAC NameN-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine
SMILESFC(F)(F)Sc1ccc(NC2CCC(Oc3cc(N4CCC(Nc5ccc(C(F)(F)F)cc5)CC4)ncn3)CC2)cc1
InChIInChI=1S/C29H31F6N5OS/c30-28(31,32)19-1-3-20(4-2-19)39-23-13-15-40(16-14-23)26-17-27(37-18-36-26)41-24-9-5-21(6-10-24)38-22-7-11-25(12-8-22)42-29(33,34)35/h1-4,7-8,11-12,17-18,21,23-24,38-39H,5-6,9-10,13-16H2
InChIKeyTYPKQXZWVXTSHO-UHFFFAOYSA-N
XLogP7.99
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine (CID 73296424) is N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine is FC(F)(F)Sc1ccc(NC2CCC(Oc3cc(N4CCC(Nc5ccc(C(F)(F)F)cc5)CC4)ncn3)CC2)cc1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine?
The InChIKey is TYPKQXZWVXTSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5OS/c30-28(31,32)19-1-3-20(4-2-19)39-23-13-15-40(16-14-23)26-17-27(37-18-36-26)41-24-9-5-21(6-10-24)38-22-7-11-25(12-8-22)42-29(33,34)35/h1-4,7-8,11-12,17-18,21,23-24,38-39H,5-6,9-10,13-16H2.
What are the key properties of N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine?
N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine has a molecular weight of 611.66 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-1-[6-[4-[4-(trifluoromethylsulfanyl)anilino]cyclohexyl]oxypyrimidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 73296424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).