4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide

C19H26ClF3N6O2 — CID 59690171

IUPAC4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide
SMILESCC(C)C1CN(c2ccnc(Cl)n2)CCN1C(=O)NC1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C19H26ClF3N6O2/c1-12(2)14-11-27(15-5-6-24-17(20)26-15)8-9-29(14)18(31)25-13-4-3-7-28(10-13)16(30)19(21,22)23/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,25,31)
InChIKeyYQHILUDDNWCHNR-UHFFFAOYSA-N
MW462.90 g/mol
LogP2.54
Rot. Bonds3

About 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide

4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide (PubChem CID 59690171) has the molecular formula C19H26ClF3N6O2 and a molecular weight of 462.90 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide
PubChem CID59690171
Molecular FormulaC19H26ClF3N6O2
Molecular Weight462.90 g/mol
Exact Mass462.18
IUPAC Name4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide
SMILESCC(C)C1CN(c2ccnc(Cl)n2)CCN1C(=O)NC1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C19H26ClF3N6O2/c1-12(2)14-11-27(15-5-6-24-17(20)26-15)8-9-29(14)18(31)25-13-4-3-7-28(10-13)16(30)19(21,22)23/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,25,31)
InChIKeyYQHILUDDNWCHNR-UHFFFAOYSA-N
XLogP2.54
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide (CID 59690171) is 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide is CC(C)C1CN(c2ccnc(Cl)n2)CCN1C(=O)NC1CCCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide?
The InChIKey is YQHILUDDNWCHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF3N6O2/c1-12(2)14-11-27(15-5-6-24-17(20)26-15)8-9-29(14)18(31)25-13-4-3-7-28(10-13)16(30)19(21,22)23/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,25,31).
What are the key properties of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide?
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide has a molecular weight of 462.90 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 59690171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).