2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile

C23H27F3N6 — CID 78043328

IUPAC2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(NC2CCCCC2NC2CCCN(c3ccc(C(F)(F)F)cc3)C2)n1
InChIInChI=1S/C23H27F3N6/c24-23(25,26)16-7-9-19(10-8-16)32-13-3-4-18(15-32)29-20-5-1-2-6-21(20)31-22-28-12-11-17(14-27)30-22/h7-12,18,20-21,29H,1-6,13,15H2,(H,28,30,31)
InChIKeyLFDYSJXPZVSZFF-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.35
Rot. Bonds5

About 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile

2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile (PubChem CID 78043328) has the molecular formula C23H27F3N6 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile
PubChem CID78043328
Molecular FormulaC23H27F3N6
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(NC2CCCCC2NC2CCCN(c3ccc(C(F)(F)F)cc3)C2)n1
InChIInChI=1S/C23H27F3N6/c24-23(25,26)16-7-9-19(10-8-16)32-13-3-4-18(15-32)29-20-5-1-2-6-21(20)31-22-28-12-11-17(14-27)30-22/h7-12,18,20-21,29H,1-6,13,15H2,(H,28,30,31)
InChIKeyLFDYSJXPZVSZFF-UHFFFAOYSA-N
XLogP4.35
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile with MolForge

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Related Compounds

2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile
CID 71233261
2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyridine-4-carboxylic acid
CID 78043391
4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 89389528
1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol
CID 89394061
N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 71233152
trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 71233169
2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163356398
2-[(2-methylcyclohexyl)amino]pyrimidine-4-carbonitrile
CID 107543459
(1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 144513401
4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 71233430
5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile
CID 71233367
1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
CID 71235640

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile (CID 78043328) is 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile is N#Cc1ccnc(NC2CCCCC2NC2CCCN(c3ccc(C(F)(F)F)cc3)C2)n1.
What is the InChIKey of 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The InChIKey is LFDYSJXPZVSZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6/c24-23(25,26)16-7-9-19(10-8-16)32-13-3-4-18(15-32)29-20-5-1-2-6-21(20)31-22-28-12-11-17(14-27)30-22/h7-12,18,20-21,29H,1-6,13,15H2,(H,28,30,31).
What are the key properties of 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile?
2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile has a molecular weight of 444.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 78043328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).