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

C20H38F3N7O — CID 162462826

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(N)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(F)(F)F)C1
InChIInChI=1S/C20H38F3N7O/c1-19(2,26)11-6-12(20(21,22)23)8-14(7-11)28-17-15(16(25)31)9-27-18(29-17)30-5-3-4-13(24)10-30/h11-15,17-18,27-29H,3-10,24,26H2,1-2H3,(H2,25,31)/t11?,12?,13-,14?,15?,17?,18?/m0/s1
InChIKeyUUUCHLFBMBZTRP-WZXVFOPUSA-N
MW449.57 g/mol
LogP-0.01
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462826) has the molecular formula C20H38F3N7O and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462826
Molecular FormulaC20H38F3N7O
Molecular Weight449.57 g/mol
Exact Mass449.31
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(N)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(F)(F)F)C1
InChIInChI=1S/C20H38F3N7O/c1-19(2,26)11-6-12(20(21,22)23)8-14(7-11)28-17-15(16(25)31)9-27-18(29-17)30-5-3-4-13(24)10-30/h11-15,17-18,27-29H,3-10,24,26H2,1-2H3,(H2,25,31)/t11?,12?,13-,14?,15?,17?,18?/m0/s1
InChIKeyUUUCHLFBMBZTRP-WZXVFOPUSA-N
XLogP-0.01
TPSA134.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-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-(1-methoxycyclopropyl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 147905227
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-[[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-[[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-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462891
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-[[4-cyano-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462810

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462826) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-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-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(C)(N)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-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is UUUCHLFBMBZTRP-WZXVFOPUSA-N. The full InChI is InChI=1S/C20H38F3N7O/c1-19(2,26)11-6-12(20(21,22)23)8-14(7-11)28-17-15(16(25)31)9-27-18(29-17)30-5-3-4-13(24)10-30/h11-15,17-18,27-29H,3-10,24,26H2,1-2H3,(H2,25,31)/t11?,12?,13-,14?,15?,17?,18?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 449.57 g/mol, XLogP of -0.01, 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-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).