2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

C20H37F3N6O2 — CID 162462798

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(O)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(F)(F)F)C1
InChIInChI=1S/C20H37F3N6O2/c1-19(2,31)11-6-12(20(21,22)23)8-14(7-11)27-17-15(16(25)30)9-26-18(28-17)29-5-3-4-13(24)10-29/h11-15,17-18,26-28,31H,3-10,24H2,1-2H3,(H2,25,30)/t11?,12?,13-,14?,15?,17?,18?/m0/s1
InChIKeyWXUHUZIQHJRJGW-WZXVFOPUSA-N
MW450.55 g/mol
LogP0.02
Rot. Bonds5

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462798) has the molecular formula C20H37F3N6O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462798
Molecular FormulaC20H37F3N6O2
Molecular Weight450.55 g/mol
Exact Mass450.29
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(O)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(F)(F)F)C1
InChIInChI=1S/C20H37F3N6O2/c1-19(2,31)11-6-12(20(21,22)23)8-14(7-11)27-17-15(16(25)30)9-26-18(28-17)29-5-3-4-13(24)10-29/h11-15,17-18,26-28,31H,3-10,24H2,1-2H3,(H2,25,30)/t11?,12?,13-,14?,15?,17?,18?/m0/s1
InChIKeyWXUHUZIQHJRJGW-WZXVFOPUSA-N
XLogP0.02
TPSA128.67 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide with MolForge

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462818
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462885
2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462847
1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126750039
3-[3-(trifluoromethyl)piperidin-1-yl]cyclobutan-1-amine
CID 80561868
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 154478252
(3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 126970170
(3R,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 133112906
(3S)-3-(trifluoromethyl)piperidine-1-carbonyl chloride
CID 165491183
2,2,2-trifluoro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 62733731
methyl 3-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylpropanoate
CID 102984510
N,1-dimethylpiperidin-3-amine;propan-2-one
CID 91110741

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462798) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(C)(O)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(F)(F)F)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is WXUHUZIQHJRJGW-WZXVFOPUSA-N. The full InChI is InChI=1S/C20H37F3N6O2/c1-19(2,31)11-6-12(20(21,22)23)8-14(7-11)27-17-15(16(25)30)9-26-18(28-17)29-5-3-4-13(24)10-29/h11-15,17-18,26-28,31H,3-10,24H2,1-2H3,(H2,25,30)/t11?,12?,13-,14?,15?,17?,18?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 0.02, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).