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

C25H34F3N5O5 — CID 53261687

IUPAC[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(=O)N(C)C)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C25H34F3N5O5/c1-23(2,31-21(35)37-5)6-7-33-19(25(26,27)28)17(13-29-33)20(34)30-18-15-8-14-9-16(18)12-24(10-14,11-15)38-22(36)32(3)4/h6-7,13-16,18H,8-12H2,1-5H3,(H,30,34)(H,31,35)/b7-6+
InChIKeyMACJPIHLKWVMSJ-VOTSOKGWSA-N
MW541.57 g/mol
LogP3.88
Rot. Bonds6

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

[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate (PubChem CID 53261687) 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,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate
PubChem CID53261687
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,N-dimethylcarbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(=O)N(C)C)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C25H34F3N5O5/c1-23(2,31-21(35)37-5)6-7-33-19(25(26,27)28)17(13-29-33)20(34)30-18-15-8-14-9-16(18)12-24(10-14,11-15)38-22(36)32(3)4/h6-7,13-16,18H,8-12H2,1-5H3,(H,30,34)(H,31,35)/b7-6+
InChIKeyMACJPIHLKWVMSJ-VOTSOKGWSA-N
XLogP3.88
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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,N-dimethylcarbamate?
The IUPAC name of [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate (CID 53261687) is [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(=O)N(C)C)(C4)C3)c1C(F)(F)F.
What is the InChIKey of [4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate?
The InChIKey is MACJPIHLKWVMSJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H34F3N5O5/c1-23(2,31-21(35)37-5)6-7-33-19(25(26,27)28)17(13-29-33)20(34)30-18-15-8-14-9-16(18)12-24(10-14,11-15)38-22(36)32(3)4/h6-7,13-16,18H,8-12H2,1-5H3,(H,30,34)(H,31,35)/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,N-dimethylcarbamate?
[4-[[1-[(E)-3-(methoxycarbonylamino)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1-adamantyl] N,N-dimethylcarbamate has a molecular weight of 541.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 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,N-dimethylcarbamate is sourced from PubChem (CID 53261687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).