ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate

C21H27F3N6O5 — CID 70857464

IUPACethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)C1=NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CN1CC1CC1
InChIInChI=1S/C21H27F3N6O5/c1-2-34-20(33)26-10-9-25-18(31)17-28-16(12-30(17)11-13-3-4-13)29-19(32)27-14-5-7-15(8-6-14)35-21(22,23)24/h5-8,13,16H,2-4,9-12H2,1H3,(H,25,31)(H,26,33)(H2,27,29,32)
InChIKeyFDBSPBXYDRKPKD-UHFFFAOYSA-N
MW500.48 g/mol
LogP2.02
Rot. Bonds10

About ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate

ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate (PubChem CID 70857464) has the molecular formula C21H27F3N6O5 and a molecular weight of 500.48 g/mol. Its IUPAC name is ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate
PubChem CID70857464
Molecular FormulaC21H27F3N6O5
Molecular Weight500.48 g/mol
Exact Mass500.20
IUPAC Nameethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)C1=NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CN1CC1CC1
InChIInChI=1S/C21H27F3N6O5/c1-2-34-20(33)26-10-9-25-18(31)17-28-16(12-30(17)11-13-3-4-13)29-19(32)27-14-5-7-15(8-6-14)35-21(22,23)24/h5-8,13,16H,2-4,9-12H2,1H3,(H,25,31)(H,26,33)(H2,27,29,32)
InChIKeyFDBSPBXYDRKPKD-UHFFFAOYSA-N
XLogP2.02
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate with MolForge

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Related Compounds

N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421758
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565176
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 90493984
1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301912
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68950094
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90733645
1-[1-(3-hydroxypropylsulfanyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475075

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate (CID 70857464) is ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)C1=NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CN1CC1CC1.
What is the InChIKey of ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is FDBSPBXYDRKPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O5/c1-2-34-20(33)26-10-9-25-18(31)17-28-16(12-30(17)11-13-3-4-13)29-19(32)27-14-5-7-15(8-6-14)35-21(22,23)24/h5-8,13,16H,2-4,9-12H2,1H3,(H,25,31)(H,26,33)(H2,27,29,32).
What are the key properties of ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate?
ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 500.48 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,5-dihydroimidazole-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 70857464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).