(2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

C19H26F3N7O — CID 166704583

IUPAC(2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(CC#N)CC1
InChIInChI=1S/C19H26F3N7O/c1-13-11-28(17-24-9-15(10-25-17)19(20,21)22)12-14(2)29(13)18(30)26-16-3-6-27(7-4-16)8-5-23/h9-10,13-14,16H,3-4,6-8,11-12H2,1-2H3,(H,26,30)/t13-,14+
InChIKeyRAWVAEIXDKFDEA-OKILXGFUSA-N
MW425.46 g/mol
LogP2.09
Rot. Bonds3

About (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

(2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 166704583) has the molecular formula C19H26F3N7O and a molecular weight of 425.46 g/mol. Its IUPAC name is (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID166704583
Molecular FormulaC19H26F3N7O
Molecular Weight425.46 g/mol
Exact Mass425.22
IUPAC Name(2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(CC#N)CC1
InChIInChI=1S/C19H26F3N7O/c1-13-11-28(17-24-9-15(10-25-17)19(20,21)22)12-14(2)29(13)18(30)26-16-3-6-27(7-4-16)8-5-23/h9-10,13-14,16H,3-4,6-8,11-12H2,1-2H3,(H,26,30)/t13-,14+
InChIKeyRAWVAEIXDKFDEA-OKILXGFUSA-N
XLogP2.09
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

US11033539, Cpd. No. 6-39
CID 162370264
N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78324085
US11033539, Cpd. No. 21-1
CID 129124839
US11033539, Cpd. No. 21-8
CID 162146805
US11033539, Cpd. No. 21-5
CID 162370378
US11033539, Cpd. No. 21-6
CID 162370379
US11033539, Cpd. No. 21-7
CID 162370380
US11033539, Cpd. No. 21-10
CID 162370382
US11033539, Cpd. No. 21-12
CID 162370384
N-(tert-butyl)-4-(5-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 71795070
N-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 44776761
[2-(ethylamino)pyrimidin-5-yl]-[(2R)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 125166997

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 166704583) is (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(CC#N)CC1.
What is the InChIKey of (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is RAWVAEIXDKFDEA-OKILXGFUSA-N. The full InChI is InChI=1S/C19H26F3N7O/c1-13-11-28(17-24-9-15(10-25-17)19(20,21)22)12-14(2)29(13)18(30)26-16-3-6-27(7-4-16)8-5-23/h9-10,13-14,16H,3-4,6-8,11-12H2,1-2H3,(H,26,30)/t13-,14+.
What are the key properties of (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166704583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).