(2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

C23H31F3N8O — CID 162370264

IUPAC(2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)NCCC1CCN(Cc2cncnc2)CC1
InChIInChI=1S/C23H31F3N8O/c1-17-14-33(21-30-12-20(13-31-21)23(24,25)26)8-9-34(17)22(35)29-5-2-18-3-6-32(7-4-18)15-19-10-27-16-28-11-19/h10-13,16-18H,2-9,14-15H2,1H3,(H,29,35)/t17-/m1/s1
InChIKeyGZWKKCJSPCUAKX-QGZVFWFLSA-N
MW492.55 g/mol
LogP2.81
Rot. Bonds6

About (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

(2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 162370264) has the molecular formula C23H31F3N8O and a molecular weight of 492.55 g/mol. Its IUPAC name is (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID162370264
Molecular FormulaC23H31F3N8O
Molecular Weight492.55 g/mol
Exact Mass492.26
IUPAC Name(2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)NCCC1CCN(Cc2cncnc2)CC1
InChIInChI=1S/C23H31F3N8O/c1-17-14-33(21-30-12-20(13-31-21)23(24,25)26)8-9-34(17)22(35)29-5-2-18-3-6-32(7-4-18)15-19-10-27-16-28-11-19/h10-13,16-18H,2-9,14-15H2,1H3,(H,29,35)/t17-/m1/s1
InChIKeyGZWKKCJSPCUAKX-QGZVFWFLSA-N
XLogP2.81
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 162370264) is (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)NCCC1CCN(Cc2cncnc2)CC1.
What is the InChIKey of (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is GZWKKCJSPCUAKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31F3N8O/c1-17-14-33(21-30-12-20(13-31-21)23(24,25)26)8-9-34(17)22(35)29-5-2-18-3-6-32(7-4-18)15-19-10-27-16-28-11-19/h10-13,16-18H,2-9,14-15H2,1H3,(H,29,35)/t17-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 162370264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).