propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate

C26H39FN4O5 — CID 169263318

IUPACpropan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate
SMILESCC(C)OC(N)=O.COCCn1c(-c2ccc(NC(=O)OC(C)C)cc2F)cnc1C1CCCCC1
InChIInChI=1S/C22H30FN3O3.C4H9NO2/c1-15(2)29-22(27)25-17-9-10-18(19(23)13-17)20-14-24-21(26(20)11-12-28-3)16-7-5-4-6-8-16;1-3(2)7-4(5)6/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,25,27);3H,1-2H3,(H2,5,6)
InChIKeyGQZMPFBBIXUIRM-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.83
Rot. Bonds8

About propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate

propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate (PubChem CID 169263318) has the molecular formula C26H39FN4O5 and a molecular weight of 506.62 g/mol. Its IUPAC name is propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate
PubChem CID169263318
Molecular FormulaC26H39FN4O5
Molecular Weight506.62 g/mol
Exact Mass506.29
IUPAC Namepropan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate
SMILESCC(C)OC(N)=O.COCCn1c(-c2ccc(NC(=O)OC(C)C)cc2F)cnc1C1CCCCC1
InChIInChI=1S/C22H30FN3O3.C4H9NO2/c1-15(2)29-22(27)25-17-9-10-18(19(23)13-17)20-14-24-21(26(20)11-12-28-3)16-7-5-4-6-8-16;1-3(2)7-4(5)6/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,25,27);3H,1-2H3,(H2,5,6)
InChIKeyGQZMPFBBIXUIRM-UHFFFAOYSA-N
XLogP5.83
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate
CID 169263334
1-benzyl-3-[4-[2-cyclohexyl-3-(2-hydroxyethyl)imidazol-4-yl]phenyl]urea;propan-2-yl carbamate
CID 169263396
tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate
CID 169263449
propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263435
4-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methyl-3-pyrrolidin-1-ylsulfonylaniline;propan-2-yl carbamate
CID 155693657
propan-2-yl N-[3-[2-(cyclohexylamino)-2-oxoethyl]phenyl]carbamate
CID 54406188
propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate
CID 118875171
propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate
CID 69368505
[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
CID 144607468
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
propan-2-yl N-[3-methoxy-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361952
2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-(hydroxymethyl)benzenesulfinamide;propan-2-yl carbamate
CID 155693517

Frequently Asked Questions

What is the IUPAC name of propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate?
The IUPAC name of propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate (CID 169263318) is propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate.
What is the SMILES notation for propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate?
The canonical SMILES for propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate is CC(C)OC(N)=O.COCCn1c(-c2ccc(NC(=O)OC(C)C)cc2F)cnc1C1CCCCC1.
What is the InChIKey of propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate?
The InChIKey is GQZMPFBBIXUIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3.C4H9NO2/c1-15(2)29-22(27)25-17-9-10-18(19(23)13-17)20-14-24-21(26(20)11-12-28-3)16-7-5-4-6-8-16;1-3(2)7-4(5)6/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,25,27);3H,1-2H3,(H2,5,6).
What are the key properties of propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate?
propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate has a molecular weight of 506.62 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl carbamate;propan-2-yl N-[4-[2-cyclohexyl-3-(2-methoxyethyl)imidazol-4-yl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 169263318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).