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

C21H39F3N6O2 — CID 162462816

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(F)(F)F)C1
InChIInChI=1S/C21H39F3N6O2/c1-20(2,32-3)12-7-13(21(22,23)24)9-15(8-12)28-18-16(17(26)31)10-27-19(29-18)30-6-4-5-14(25)11-30/h12-16,18-19,27-29H,4-11,25H2,1-3H3,(H2,26,31)/t12?,13?,14-,15?,16?,18?,19?/m0/s1
InChIKeyZMJNESXZSDLRJS-FEIKXNJMSA-N
MW464.58 g/mol
LogP0.68
Rot. Bonds6

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462816) has the molecular formula C21H39F3N6O2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462816
Molecular FormulaC21H39F3N6O2
Molecular Weight464.58 g/mol
Exact Mass464.31
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCOC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(F)(F)F)C1
InChIInChI=1S/C21H39F3N6O2/c1-20(2,32-3)12-7-13(21(22,23)24)9-15(8-12)28-18-16(17(26)31)10-27-19(29-18)30-6-4-5-14(25)11-30/h12-16,18-19,27-29H,4-11,25H2,1-3H3,(H2,26,31)/t12?,13?,14-,15?,16?,18?,19?/m0/s1
InChIKeyZMJNESXZSDLRJS-FEIKXNJMSA-N
XLogP0.68
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462826
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-tert-butyl-5-(1-methoxypropyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 147456582
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(4-methoxycyclohexyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462805
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-methoxy-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462820
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-tert-butyl-5-(2-hydroxypropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462823
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462835
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-methoxycyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462837

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462816) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-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-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is COC(C)(C)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-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is ZMJNESXZSDLRJS-FEIKXNJMSA-N. The full InChI is InChI=1S/C21H39F3N6O2/c1-20(2,32-3)12-7-13(21(22,23)24)9-15(8-12)28-18-16(17(26)31)10-27-19(29-18)30-6-4-5-14(25)11-30/h12-16,18-19,27-29H,4-11,25H2,1-3H3,(H2,26,31)/t12?,13?,14-,15?,16?,18?,19?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 0.68, 6 rotatable bonds, 5 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-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).