[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate

C25H34F3N5O5 — CID 53261804

IUPAC[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate
SMILESCCNC(=O)OC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(=O)OC)c1C(F)(F)F)C(C3)C2
InChIInChI=1S/C25H34F3N5O5/c1-5-29-21(35)38-24-10-14-8-15(11-24)18(16(9-14)12-24)31-20(34)17-13-30-33(19(17)25(26,27)28)7-6-23(2,3)32-22(36)37-4/h6-7,13-16,18H,5,8-12H2,1-4H3,(H,29,35)(H,31,34)(H,32,36)/b7-6+
InChIKeyFONLEPNQSWEJFW-VOTSOKGWSA-N
MW541.57 g/mol
LogP3.93
Rot. Bonds7

About [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate

[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate (PubChem CID 53261804) has the molecular formula C25H34F3N5O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate.

Molecular Properties

Compound Name[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate
PubChem CID53261804
Molecular FormulaC25H34F3N5O5
Molecular Weight541.57 g/mol
Exact Mass541.25
IUPAC Name[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate
SMILESCCNC(=O)OC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(=O)OC)c1C(F)(F)F)C(C3)C2
InChIInChI=1S/C25H34F3N5O5/c1-5-29-21(35)38-24-10-14-8-15(11-24)18(16(9-14)12-24)31-20(34)17-13-30-33(19(17)25(26,27)28)7-6-23(2,3)32-22(36)37-4/h6-7,13-16,18H,5,8-12H2,1-4H3,(H,29,35)(H,31,34)(H,32,36)/b7-6+
InChIKeyFONLEPNQSWEJFW-VOTSOKGWSA-N
XLogP3.93
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 25012564
CID 25012564
CID 25013376
CID 25013376
CID 25013377
CID 25013377
CID 25013857
CID 25013857
CID 53261687
CID 53261687
CID 53261805
CID 53261805
CID 58972823
CID 58972823
CID 58972826
CID 58972826
CID 58972834
CID 58972834
CID 58972838
CID 58972838
CID 58972855
CID 58972855
CID 58972863
CID 58972863

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate?
The IUPAC name of [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate (CID 53261804) is [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate.
What is the SMILES notation for [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate?
The canonical SMILES for [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate is CCNC(=O)OC12CC3CC(C1)C(NC(=O)c1cnn(/C=C/C(C)(C)NC(=O)OC)c1C(F)(F)F)C(C3)C2.
What is the InChIKey of [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate?
The InChIKey is FONLEPNQSWEJFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H34F3N5O5/c1-5-29-21(35)38-24-10-14-8-15(11-24)18(16(9-14)12-24)31-20(34)17-13-30-33(19(17)25(26,27)28)7-6-23(2,3)32-22(36)37-4/h6-7,13-16,18H,5,8-12H2,1-4H3,(H,29,35)(H,31,34)(H,32,36)/b7-6+.
What are the key properties of [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate?
[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate has a molecular weight of 541.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N-ethylcarbamate is sourced from PubChem (CID 53261804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).