5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine

C23H27F5N4 — CID 166776040

IUPAC5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
SMILESFc1c(NCC2(F)CCCCC2)ncnc1N1CCCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H27F5N4/c24-19-20(29-14-22(25)11-3-1-4-12-22)30-15-31-21(19)32-13-5-2-6-18(32)16-7-9-17(10-8-16)23(26,27)28/h7-10,15,18H,1-6,11-14H2,(H,29,30,31)
InChIKeyKNSKLLACFQUNED-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.45
Rot. Bonds5

About 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine

5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 166776040) has the molecular formula C23H27F5N4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID166776040
Molecular FormulaC23H27F5N4
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
SMILESFc1c(NCC2(F)CCCCC2)ncnc1N1CCCCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H27F5N4/c24-19-20(29-14-22(25)11-3-1-4-12-22)30-15-31-21(19)32-13-5-2-6-18(32)16-7-9-17(10-8-16)23(26,27)28/h7-10,15,18H,1-6,11-14H2,(H,29,30,31)
InChIKeyKNSKLLACFQUNED-UHFFFAOYSA-N
XLogP6.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate
CID 156515448
N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 166776075
1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
CID 157287845
[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
CID 152812528
2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol
CID 166776115
6-[2-(4-ethylphenyl)pyrrolidin-1-yl]-5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 166776000
5-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]-1H-pyridin-2-one
CID 148717756
2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156511913

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine (CID 166776040) is 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine is Fc1c(NCC2(F)CCCCC2)ncnc1N1CCCCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is KNSKLLACFQUNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5N4/c24-19-20(29-14-22(25)11-3-1-4-12-22)30-15-31-21(19)32-13-5-2-6-18(32)16-7-9-17(10-8-16)23(26,27)28/h7-10,15,18H,1-6,11-14H2,(H,29,30,31).
What are the key properties of 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine?
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 454.49 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 166776040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).