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

C22H41FN6O — CID 162462885

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESNC(=O)C1CNC(N2CCC[C@H](N)C2)NC1NC1CCC(F)C(C2CCCCC2)C1
InChIInChI=1S/C22H41FN6O/c23-19-9-8-16(11-17(19)14-5-2-1-3-6-14)27-21-18(20(25)30)12-26-22(28-21)29-10-4-7-15(24)13-29/h14-19,21-22,26-28H,1-13,24H2,(H2,25,30)/t15-,16?,17?,18?,19?,21?,22?/m0/s1
InChIKeyVOUHVYNGFWXNGO-ZHBOPQBXSA-N
MW424.61 g/mol
LogP0.99
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462885) has the molecular formula C22H41FN6O and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
PubChem CID162462885
Molecular FormulaC22H41FN6O
Molecular Weight424.61 g/mol
Exact Mass424.33
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESNC(=O)C1CNC(N2CCC[C@H](N)C2)NC1NC1CCC(F)C(C2CCCCC2)C1
InChIInChI=1S/C22H41FN6O/c23-19-9-8-16(11-17(19)14-5-2-1-3-6-14)27-21-18(20(25)30)12-26-22(28-21)29-10-4-7-15(24)13-29/h14-19,21-22,26-28H,1-13,24H2,(H2,25,30)/t15-,16?,17?,18?,19?,21?,22?/m0/s1
InChIKeyVOUHVYNGFWXNGO-ZHBOPQBXSA-N
XLogP0.99
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462798
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-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462847
3-cyclohexylpiperidine-4-carboxamide
CID 174458601
4-cycloheptylpyrrolidine-3-carboxamide
CID 114487061
N-(4-aminocyclohexyl)-2-cyclohexylcyclopropane-1-carboxamide
CID 119474847
ethyl 1-[4-[(6-cyclopropylpiperidin-3-yl)amino]-5-(methylcarbamoyl)-1,3-diazinan-2-yl]piperidine-4-carboxylate
CID 176858253
3-piperidin-1-ylpiperidine-4-carboxamide
CID 154464995
1-azabicyclo[3.1.1]heptane-6-carboxamide
CID 126485444
2-(3-aminopyrrolidin-1-yl)cyclobutane-1-carboxylic acid
CID 80996284
(1R,2R,7R)-bicyclo[5.2.0]nonane-2-carboxamide
CID 125180717
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 141412102

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide (CID 162462885) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide is NC(=O)C1CNC(N2CCC[C@H](N)C2)NC1NC1CCC(F)C(C2CCCCC2)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The InChIKey is VOUHVYNGFWXNGO-ZHBOPQBXSA-N. The full InChI is InChI=1S/C22H41FN6O/c23-19-9-8-16(11-17(19)14-5-2-1-3-6-14)27-21-18(20(25)30)12-26-22(28-21)29-10-4-7-15(24)13-29/h14-19,21-22,26-28H,1-13,24H2,(H2,25,30)/t15-,16?,17?,18?,19?,21?,22?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 0.99, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).