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

C22H43FN6O — CID 162462891

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)C)C1F
InChIInChI=1S/C22H43FN6O/c1-12(2)16-8-15(9-17(13(3)4)19(16)23)27-21-18(20(25)30)10-26-22(28-21)29-7-5-6-14(24)11-29/h12-19,21-22,26-28H,5-11,24H2,1-4H3,(H2,25,30)/t14-,15?,16?,17?,18?,19?,21?,22?/m0/s1
InChIKeyZLBIFMPPKCGGEE-KFOSKAPUSA-N
MW426.63 g/mol
LogP0.95
Rot. Bonds6

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462891) has the molecular formula C22H43FN6O and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462891
Molecular FormulaC22H43FN6O
Molecular Weight426.63 g/mol
Exact Mass426.35
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)C)C1F
InChIInChI=1S/C22H43FN6O/c1-12(2)16-8-15(9-17(13(3)4)19(16)23)27-21-18(20(25)30)10-26-22(28-21)29-7-5-6-14(24)11-29/h12-19,21-22,26-28H,5-11,24H2,1-4H3,(H2,25,30)/t14-,15?,16?,17?,18?,19?,21?,22?/m0/s1
InChIKeyZLBIFMPPKCGGEE-KFOSKAPUSA-N
XLogP0.95
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462800
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462816
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462826
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(4,4-difluorocyclohexyl)-6-propan-2-ylpiperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462829
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-(trifluoromethyl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462872
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462885
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462889
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462901
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 152915086
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462808
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-cyano-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462810
2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462814

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462891) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)C)C1F.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is ZLBIFMPPKCGGEE-KFOSKAPUSA-N. The full InChI is InChI=1S/C22H43FN6O/c1-12(2)16-8-15(9-17(13(3)4)19(16)23)27-21-18(20(25)30)10-26-22(28-21)29-7-5-6-14(24)11-29/h12-19,21-22,26-28H,5-11,24H2,1-4H3,(H2,25,30)/t14-,15?,16?,17?,18?,19?,21?,22?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 426.63 g/mol, XLogP of 0.95, 6 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-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).