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

C28H41F3N6O — CID 166704508

IUPAC(2R,6S)-N-[1-(1-adamantylmethyl)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(CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H41F3N6O/c1-18-15-36(25-32-13-23(14-33-25)28(29,30)31)16-19(2)37(18)26(38)34-24-3-5-35(6-4-24)17-27-10-20-7-21(11-27)9-22(8-20)12-27/h13-14,18-22,24H,3-12,15-17H2,1-2H3,(H,34,38)/t18-,19+,20?,21?,22?,27?
InChIKeyLIXTWNOHYQDRRM-DMQNQBNASA-N
MW534.67 g/mol
LogP4.78
Rot. Bonds4

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

(2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 166704508) has the molecular formula C28H41F3N6O and a molecular weight of 534.67 g/mol. Its IUPAC name is (2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID166704508
Molecular FormulaC28H41F3N6O
Molecular Weight534.67 g/mol
Exact Mass534.33
IUPAC Name(2R,6S)-N-[1-(1-adamantylmethyl)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(CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H41F3N6O/c1-18-15-36(25-32-13-23(14-33-25)28(29,30)31)16-19(2)37(18)26(38)34-24-3-5-35(6-4-24)17-27-10-20-7-21(11-27)9-22(8-20)12-27/h13-14,18-22,24H,3-12,15-17H2,1-2H3,(H,34,38)/t18-,19+,20?,21?,22?,27?
InChIKeyLIXTWNOHYQDRRM-DMQNQBNASA-N
XLogP4.78
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-1-adamantyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 10548087
N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 10596147
US11033539, Cpd. No. 6-39
CID 162370264
US11033539, Cpd. No. 21-1
CID 129124839
US11033539, Cpd. No. 21-13
CID 162370385
N-[(2S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 10762546
1-Adamantan-1-yl-3-[3-(4-pyrimidin-2-yl-piperazin-1-yl)-propyl]-urea; Dihydrochloride
CID 10572963
N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
CID 59144756
N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide
CID 59145001
(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbaldehyde
CID 117728705
2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine
CID 139504460
N-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-(5-methylpyrimidin-2-yl)piperidine-1-carboxamide
CID 156745882

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 166704508) is (2R,6S)-N-[1-(1-adamantylmethyl)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-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-N-[1-(1-adamantylmethyl)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(CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is LIXTWNOHYQDRRM-DMQNQBNASA-N. The full InChI is InChI=1S/C28H41F3N6O/c1-18-15-36(25-32-13-23(14-33-25)28(29,30)31)16-19(2)37(18)26(38)34-24-3-5-35(6-4-24)17-27-10-20-7-21(11-27)9-22(8-20)12-27/h13-14,18-22,24H,3-12,15-17H2,1-2H3,(H,34,38)/t18-,19+,20?,21?,22?,27?.
What are the key properties of (2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 534.67 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[1-(1-adamantylmethyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166704508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).