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

C24H37F3N6O — CID 166704380

IUPAC(2S,6R)-N-[1-(cyclohexylmethyl)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(CC2CCCCC2)CC1
InChIInChI=1S/C24H37F3N6O/c1-17-14-32(22-28-12-20(13-29-22)24(25,26)27)15-18(2)33(17)23(34)30-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h12-13,17-19,21H,3-11,14-16H2,1-2H3,(H,30,34)/t17-,18+
InChIKeyVQUZSIJTXSHDFG-HDICACEKSA-N
MW482.60 g/mol
LogP4.15
Rot. Bonds4

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

(2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 166704380) has the molecular formula C24H37F3N6O and a molecular weight of 482.60 g/mol. Its IUPAC name is (2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID166704380
Molecular FormulaC24H37F3N6O
Molecular Weight482.60 g/mol
Exact Mass482.30
IUPAC Name(2S,6R)-N-[1-(cyclohexylmethyl)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(CC2CCCCC2)CC1
InChIInChI=1S/C24H37F3N6O/c1-17-14-32(22-28-12-20(13-29-22)24(25,26)27)15-18(2)33(17)23(34)30-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h12-13,17-19,21H,3-11,14-16H2,1-2H3,(H,30,34)/t17-,18+
InChIKeyVQUZSIJTXSHDFG-HDICACEKSA-N
XLogP4.15
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyclohexyl-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butylamine
CID 15729927
US11033539, Cpd. No. 6-39
CID 162370264
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. 21-12
CID 162370384
1-propan-2-yl-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40779823
N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 95713216
2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 95874852
[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 (2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 166704380) is (2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-[1-(cyclohexylmethyl)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(CC2CCCCC2)CC1.
What is the InChIKey of (2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is VQUZSIJTXSHDFG-HDICACEKSA-N. The full InChI is InChI=1S/C24H37F3N6O/c1-17-14-32(22-28-12-20(13-29-22)24(25,26)27)15-18(2)33(17)23(34)30-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h12-13,17-19,21H,3-11,14-16H2,1-2H3,(H,30,34)/t17-,18+.
What are the key properties of (2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166704380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).