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

C21H33F3N6O — CID 166704659

IUPAC(2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCC(C)CN1CCC(NC(=O)N2[C@H](C)CN(c3ncc(C(F)(F)F)cn3)C[C@@H]2C)CC1
InChIInChI=1S/C21H33F3N6O/c1-14(2)11-28-7-5-18(6-8-28)27-20(31)30-15(3)12-29(13-16(30)4)19-25-9-17(10-26-19)21(22,23)24/h9-10,14-16,18H,5-8,11-13H2,1-4H3,(H,27,31)/t15-,16+
InChIKeyIRMRGLALRLYGLP-IYBDPMFKSA-N
MW442.53 g/mol
LogP3.22
Rot. Bonds4

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

(2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 166704659) has the molecular formula C21H33F3N6O and a molecular weight of 442.53 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID166704659
Molecular FormulaC21H33F3N6O
Molecular Weight442.53 g/mol
Exact Mass442.27
IUPAC Name(2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCC(C)CN1CCC(NC(=O)N2[C@H](C)CN(c3ncc(C(F)(F)F)cn3)C[C@@H]2C)CC1
InChIInChI=1S/C21H33F3N6O/c1-14(2)11-28-7-5-18(6-8-28)27-20(31)30-15(3)12-29(13-16(30)4)19-25-9-17(10-26-19)21(22,23)24/h9-10,14-16,18H,5-8,11-13H2,1-4H3,(H,27,31)/t15-,16+
InChIKeyIRMRGLALRLYGLP-IYBDPMFKSA-N
XLogP3.22
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51084899
N-(tert-butyl)-4-(5-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 71795070
4-ethyl-N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)-2,3-dioxopiperazine-1-carboxamide
CID 91814120

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 166704659) is (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is CC(C)CN1CCC(NC(=O)N2[C@H](C)CN(c3ncc(C(F)(F)F)cn3)C[C@@H]2C)CC1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is IRMRGLALRLYGLP-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H33F3N6O/c1-14(2)11-28-7-5-18(6-8-28)27-20(31)30-15(3)12-29(13-16(30)4)19-25-9-17(10-26-19)21(22,23)24/h9-10,14-16,18H,5-8,11-13H2,1-4H3,(H,27,31)/t15-,16+.
What are the key properties of (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-N-[1-(2-methylpropyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166704659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).