1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine

C117H136ClF3N6 — CID 157286026

IUPAC1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine
SMILESCC(C)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(-c2ccncc2)cc1.CC(C)c1ccc(-c2cncnc2)cc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.Cc1cc(-c2ccc(C(C)C)cc2)ccn1.Cc1cccc(-c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C16H14ClF3.C16H18.C15H17N.C15H22.2C14H15N.C14H21N.C13H14N2/c1-10(2)11-3-5-12(6-4-11)13-7-8-15(17)14(9-13)16(18,19)20;1-12(2)14-7-9-15(10-8-14)16-6-4-5-13(3)11-16;1-11(2)13-4-6-14(7-5-13)15-8-9-16-12(3)10-15;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-10(2)11-3-5-12(6-4-11)13-7-14-9-15-8-13/h3-10H,1-2H3;4-12H,1-3H3;4-11H,1-3H3;8-12,14H,3-7H2,1-2H3;2*3-11H,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;3-10H,1-2H3
InChIKeyBAFYXQHRZUCDJL-UHFFFAOYSA-N
MW1718.86 g/mol
LogP34.78
Rot. Bonds16

About 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine

1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine (PubChem CID 157286026) has the molecular formula C117H136ClF3N6 and a molecular weight of 1718.86 g/mol. Its IUPAC name is 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine
PubChem CID157286026
Molecular FormulaC117H136ClF3N6
Molecular Weight1718.86 g/mol
Exact Mass1717.05
IUPAC Name1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine
SMILESCC(C)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(-c2ccncc2)cc1.CC(C)c1ccc(-c2cncnc2)cc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.Cc1cc(-c2ccc(C(C)C)cc2)ccn1.Cc1cccc(-c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C16H14ClF3.C16H18.C15H17N.C15H22.2C14H15N.C14H21N.C13H14N2/c1-10(2)11-3-5-12(6-4-11)13-7-8-15(17)14(9-13)16(18,19)20;1-12(2)14-7-9-15(10-8-14)16-6-4-5-13(3)11-16;1-11(2)13-4-6-14(7-5-13)15-8-9-16-12(3)10-15;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-10(2)11-3-5-12(6-4-11)13-7-14-9-15-8-13/h3-10H,1-2H3;4-12H,1-3H3;4-11H,1-3H3;8-12,14H,3-7H2,1-2H3;2*3-11H,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;3-10H,1-2H3
InChIKeyBAFYXQHRZUCDJL-UHFFFAOYSA-N
XLogP34.78
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001718.86
LogP ≤ 534.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-Aminopyrimidin-4-yl)-1-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine
CID 57795072
CID 58731988
CID 58731988
5-{3-[4-(4-Chloro-3-methyl-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-phenyl}-pyridin-2-ylamine
CID 60209389
5-{3-[4-(4-Chloro-phenyl)-6-trifluoromethyl-pyridin-2-yl]-phenyl}-pyrimidin-2-ylamine
CID 60209455
4-[4-(4-Chloro-3-methyl-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-[2,3']bipyridinyl-6'-ylamine
CID 68694006
4-[4-Chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-pyridin-3-ylpyrimidin-2-amine
CID 70671577
1-[3-Chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-2-[3-chloro-4-(2,4-difluorophenyl)phenyl]-1,2-bis(1-pyrimidin-2-ylpiperidin-4-yl)hydrazine
CID 91272269
N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 117927668
N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-N-[[6-[methyl(pyridin-4-yl)amino]pyridin-3-yl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 117927669
N-[1-(cyclopropylmethyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 117927672
N-[[4-[methyl-(3-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 117927701
N-[[4-[methyl-(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 117927717

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine?
The IUPAC name of 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine (CID 157286026) is 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine.
What is the SMILES notation for 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine?
The canonical SMILES for 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine is CC(C)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(-c2ccncc2)cc1.CC(C)c1ccc(-c2cncnc2)cc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.Cc1cc(-c2ccc(C(C)C)cc2)ccn1.Cc1cccc(-c2ccc(C(C)C)cc2)c1.
What is the InChIKey of 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine?
The InChIKey is BAFYXQHRZUCDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3.C16H18.C15H17N.C15H22.2C14H15N.C14H21N.C13H14N2/c1-10(2)11-3-5-12(6-4-11)13-7-8-15(17)14(9-13)16(18,19)20;1-12(2)14-7-9-15(10-8-14)16-6-4-5-13(3)11-16;1-11(2)13-4-6-14(7-5-13)15-8-9-16-12(3)10-15;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-10(2)11-3-5-12(6-4-11)13-7-14-9-15-8-13/h3-10H,1-2H3;4-12H,1-3H3;4-11H,1-3H3;8-12,14H,3-7H2,1-2H3;2*3-11H,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;3-10H,1-2H3.
What are the key properties of 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine?
1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine has a molecular weight of 1718.86 g/mol, XLogP of 34.78, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;1-methyl-3-(4-propan-2-ylphenyl)benzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine is sourced from PubChem (CID 157286026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).