2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile

C22H21ClF3N5O — CID 91634748

IUPAC2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nc(N2CCN(C(=O)C3CC3)CC2)c(Cc2cccc(Cl)c2)c(C(F)(F)F)n1
InChIInChI=1S/C22H21ClF3N5O/c23-16-3-1-2-14(12-16)13-17-19(22(24,25)26)28-18(6-7-27)29-20(17)30-8-10-31(11-9-30)21(32)15-4-5-15/h1-3,12,15H,4-6,8-11,13H2
InChIKeyOYAHLHMSEYLDKC-UHFFFAOYSA-N
MW463.89 g/mol
LogP3.86
Rot. Bonds5

About 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile

2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile (PubChem CID 91634748) has the molecular formula C22H21ClF3N5O and a molecular weight of 463.89 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
PubChem CID91634748
Molecular FormulaC22H21ClF3N5O
Molecular Weight463.89 g/mol
Exact Mass463.14
IUPAC Name2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nc(N2CCN(C(=O)C3CC3)CC2)c(Cc2cccc(Cl)c2)c(C(F)(F)F)n1
InChIInChI=1S/C22H21ClF3N5O/c23-16-3-1-2-14(12-16)13-17-19(22(24,25)26)28-18(6-7-27)29-20(17)30-8-10-31(11-9-30)21(32)15-4-5-15/h1-3,12,15H,4-6,8-11,13H2
InChIKeyOYAHLHMSEYLDKC-UHFFFAOYSA-N
XLogP3.86
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile (CID 91634748) is 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile is N#CCc1nc(N2CCN(C(=O)C3CC3)CC2)c(Cc2cccc(Cl)c2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is OYAHLHMSEYLDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O/c23-16-3-1-2-14(12-16)13-17-19(22(24,25)26)28-18(6-7-27)29-20(17)30-8-10-31(11-9-30)21(32)15-4-5-15/h1-3,12,15H,4-6,8-11,13H2.
What are the key properties of 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 463.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 91634748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).