2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

C24H28ClF3N4 — CID 157422380

IUPAC2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Cc2nc(NCCc3cccc(Cl)c3C(F)(F)F)ncc2C#N)CC1(C)C
InChIInChI=1S/C24H28ClF3N4/c1-15-7-8-16(12-23(15,2)3)11-20-18(13-29)14-31-22(32-20)30-10-9-17-5-4-6-19(25)21(17)24(26,27)28/h4-6,14-16H,7-12H2,1-3H3,(H,30,31,32)/t15-,16-/m0/s1
InChIKeyJZFUBMQDRIBYOE-HOTGVXAUSA-N
MW464.96 g/mol
LogP6.68
Rot. Bonds6

About 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 157422380) has the molecular formula C24H28ClF3N4 and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
PubChem CID157422380
Molecular FormulaC24H28ClF3N4
Molecular Weight464.96 g/mol
Exact Mass464.20
IUPAC Name2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Cc2nc(NCCc3cccc(Cl)c3C(F)(F)F)ncc2C#N)CC1(C)C
InChIInChI=1S/C24H28ClF3N4/c1-15-7-8-16(12-23(15,2)3)11-20-18(13-29)14-31-22(32-20)30-10-9-17-5-4-6-19(25)21(17)24(26,27)28/h4-6,14-16H,7-12H2,1-3H3,(H,30,31,32)/t15-,16-/m0/s1
InChIKeyJZFUBMQDRIBYOE-HOTGVXAUSA-N
XLogP6.68
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.96
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 157422380) is 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is C[C@H]1CC[C@@H](Cc2nc(NCCc3cccc(Cl)c3C(F)(F)F)ncc2C#N)CC1(C)C.
What is the InChIKey of 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is JZFUBMQDRIBYOE-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H28ClF3N4/c1-15-7-8-16(12-23(15,2)3)11-20-18(13-29)14-31-22(32-20)30-10-9-17-5-4-6-19(25)21(17)24(26,27)28/h4-6,14-16H,7-12H2,1-3H3,(H,30,31,32)/t15-,16-/m0/s1.
What are the key properties of 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 464.96 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157422380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).