[4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate

C30H34F4N2O5 — CID 59030655

IUPAC[4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate
SMILESCC1(C)OCC(c2ccc(C(=O)N(C3CC3)C3CCC(COC(N)=O)(c4ccc(F)cc4)CC3)cc2)(C(F)(F)F)O1
InChIInChI=1S/C30H34F4N2O5/c1-27(2)40-18-29(41-27,30(32,33)34)21-5-3-19(4-6-21)25(37)36(23-11-12-23)24-13-15-28(16-14-24,17-39-26(35)38)20-7-9-22(31)10-8-20/h3-10,23-24H,11-18H2,1-2H3,(H2,35,38)
InChIKeyBKLVBZBROWHXRP-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.95
Rot. Bonds7

About [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate

[4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate (PubChem CID 59030655) has the molecular formula C30H34F4N2O5 and a molecular weight of 578.60 g/mol. Its IUPAC name is [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate.

Molecular Properties

Compound Name[4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate
PubChem CID59030655
Molecular FormulaC30H34F4N2O5
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC Name[4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate
SMILESCC1(C)OCC(c2ccc(C(=O)N(C3CC3)C3CCC(COC(N)=O)(c4ccc(F)cc4)CC3)cc2)(C(F)(F)F)O1
InChIInChI=1S/C30H34F4N2O5/c1-27(2)40-18-29(41-27,30(32,33)34)21-5-3-19(4-6-21)25(37)36(23-11-12-23)24-13-15-28(16-14-24,17-39-26(35)38)20-7-9-22(31)10-8-20/h3-10,23-24H,11-18H2,1-2H3,(H2,35,38)
InChIKeyBKLVBZBROWHXRP-UHFFFAOYSA-N
XLogP5.95
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate?
The IUPAC name of [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate (CID 59030655) is [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate.
What is the SMILES notation for [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate?
The canonical SMILES for [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate is CC1(C)OCC(c2ccc(C(=O)N(C3CC3)C3CCC(COC(N)=O)(c4ccc(F)cc4)CC3)cc2)(C(F)(F)F)O1.
What is the InChIKey of [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate?
The InChIKey is BKLVBZBROWHXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N2O5/c1-27(2)40-18-29(41-27,30(32,33)34)21-5-3-19(4-6-21)25(37)36(23-11-12-23)24-13-15-28(16-14-24,17-39-26(35)38)20-7-9-22(31)10-8-20/h3-10,23-24H,11-18H2,1-2H3,(H2,35,38).
What are the key properties of [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate?
[4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate has a molecular weight of 578.60 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate is sourced from PubChem (CID 59030655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).