ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane

C18H29F3N4O5 — CID 142864403

IUPACethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane
SMILESC/N=C(N)/C(C#CCNC=O)=C\N(C=O)C1CC(O)C(CO)O1.CC.CC(F)(F)F
InChIInChI=1S/C14H20N4O5.C2H3F3.C2H6/c1-16-14(15)10(3-2-4-17-8-20)6-18(9-21)13-5-11(22)12(7-19)23-13;1-2(3,4)5;1-2/h6,8-9,11-13,19,22H,4-5,7H2,1H3,(H2,15,16)(H,17,20);1H3;1-2H3/b10-6-;;
InChIKeyKDVFHYKUYNASHH-LVLXLXDWSA-N
MW438.45 g/mol
LogP0.13
Rot. Bonds7

About ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane

ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane (PubChem CID 142864403) has the molecular formula C18H29F3N4O5 and a molecular weight of 438.45 g/mol. Its IUPAC name is ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane
PubChem CID142864403
Molecular FormulaC18H29F3N4O5
Molecular Weight438.45 g/mol
Exact Mass438.21
IUPAC Nameethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane
SMILESC/N=C(N)/C(C#CCNC=O)=C\N(C=O)C1CC(O)C(CO)O1.CC.CC(F)(F)F
InChIInChI=1S/C14H20N4O5.C2H3F3.C2H6/c1-16-14(15)10(3-2-4-17-8-20)6-18(9-21)13-5-11(22)12(7-19)23-13;1-2(3,4)5;1-2/h6,8-9,11-13,19,22H,4-5,7H2,1H3,(H2,15,16)(H,17,20);1H3;1-2H3/b10-6-;;
InChIKeyKDVFHYKUYNASHH-LVLXLXDWSA-N
XLogP0.13
TPSA137.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide
CID 176659075
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane
CID 143827400
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900733
3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
CID 89143772
[[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite
CID 129232277
1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487195
N-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 58621937
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 156640153
N-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[5-(methylamino)-1,2-dihydropyrimidin-6-yl]formamide
CID 174150394
N-[(Z)-3-amino-3-methyliminoprop-1-enyl]-N-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 144532442
N-[amino-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoylamino]methylidene]formamide
CID 88554016

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane?
The IUPAC name of ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane (CID 142864403) is ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane.
What is the SMILES notation for ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane?
The canonical SMILES for ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane is C/N=C(N)/C(C#CCNC=O)=C\N(C=O)C1CC(O)C(CO)O1.CC.CC(F)(F)F.
What is the InChIKey of ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane?
The InChIKey is KDVFHYKUYNASHH-LVLXLXDWSA-N. The full InChI is InChI=1S/C14H20N4O5.C2H3F3.C2H6/c1-16-14(15)10(3-2-4-17-8-20)6-18(9-21)13-5-11(22)12(7-19)23-13;1-2(3,4)5;1-2/h6,8-9,11-13,19,22H,4-5,7H2,1H3,(H2,15,16)(H,17,20);1H3;1-2H3/b10-6-;;.
What are the key properties of ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane?
ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane has a molecular weight of 438.45 g/mol, XLogP of 0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane is sourced from PubChem (CID 142864403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).