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

C23H35F3N6O2 — CID 166704378

IUPAC(2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-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(CC2CCOCC2)CC1
InChIInChI=1S/C23H35F3N6O2/c1-16-13-31(21-27-11-19(12-28-21)23(24,25)26)14-17(2)32(16)22(33)29-20-3-7-30(8-4-20)15-18-5-9-34-10-6-18/h11-12,16-18,20H,3-10,13-15H2,1-2H3,(H,29,33)/t16-,17+
InChIKeyUDXKEMKDNPLNHE-CALCHBBNSA-N
MW484.57 g/mol
LogP2.99
Rot. Bonds4

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

(2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 166704378) has the molecular formula C23H35F3N6O2 and a molecular weight of 484.57 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID166704378
Molecular FormulaC23H35F3N6O2
Molecular Weight484.57 g/mol
Exact Mass484.28
IUPAC Name(2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-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(CC2CCOCC2)CC1
InChIInChI=1S/C23H35F3N6O2/c1-16-13-31(21-27-11-19(12-28-21)23(24,25)26)14-17(2)32(16)22(33)29-20-3-7-30(8-4-20)15-18-5-9-34-10-6-18/h11-12,16-18,20H,3-10,13-15H2,1-2H3,(H,29,33)/t16-,17+
InChIKeyUDXKEMKDNPLNHE-CALCHBBNSA-N
XLogP2.99
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11033539, Cpd. No. 6-39
CID 162370264
US11033539, Cpd. No. 21-8
CID 162146805
US11033539, Cpd. No. 21-6
CID 162370379
US11033539, Cpd. No. 21-9
CID 162370381
US11033539, Cpd. No. 21-10
CID 162370382
1,1-dimethylethyl (2S,5S)-5-methyl-2-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-1-piperidinecarboxylate
CID 67969011
1-[(2S)-2-methyl-4-[1-methyl-2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-2H-purin-8-yl]piperazin-1-yl]ethanone
CID 68320699
(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde
CID 117728705
(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde
CID 141738635
N-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-(5-methylpyrimidin-2-yl)piperidine-1-carboxamide
CID 156745882
(2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166704380
tert-butyl 4-[[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 166704489

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 166704378) is (2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-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(CC2CCOCC2)CC1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is UDXKEMKDNPLNHE-CALCHBBNSA-N. The full InChI is InChI=1S/C23H35F3N6O2/c1-16-13-31(21-27-11-19(12-28-21)23(24,25)26)14-17(2)32(16)22(33)29-20-3-7-30(8-4-20)15-18-5-9-34-10-6-18/h11-12,16-18,20H,3-10,13-15H2,1-2H3,(H,29,33)/t16-,17+.
What are the key properties of (2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166704378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).