tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate

C27H39FN4O3 — CID 129276865

IUPACtert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)CCn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C27H39FN4O3/c1-5-31(21-9-7-6-8-10-21)24(33)14-16-32-23-12-11-20(28)17-22(23)29-25(32)19-13-15-30(18-19)26(34)35-27(2,3)4/h11-12,17,19,21H,5-10,13-16,18H2,1-4H3
InChIKeyWSWVTKPTIQZVIB-UHFFFAOYSA-N
MW486.63 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129276865) has the molecular formula C27H39FN4O3 and a molecular weight of 486.63 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID129276865
Molecular FormulaC27H39FN4O3
Molecular Weight486.63 g/mol
Exact Mass486.30
IUPAC Nametert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)CCn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C27H39FN4O3/c1-5-31(21-9-7-6-8-10-21)24(33)14-16-32-23-12-11-20(28)17-22(23)29-25(32)19-13-15-30(18-19)26(34)35-27(2,3)4/h11-12,17,19,21H,5-10,13-16,18H2,1-4H3
InChIKeyWSWVTKPTIQZVIB-UHFFFAOYSA-N
XLogP5.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate
CID 129276347
N-cyclohexyl-3-(2-cyclohexyl-4-fluorobenzimidazol-1-yl)-N-ethylpropanamide
CID 170097361
tert-butyl 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55591816
tert-butyl 4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-1-carboxylate;2-cyclohexyl-1-[(3-fluorophenyl)methyl]benzimidazole;cyclohexyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone;cyclopropyl-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
CID 158869654
methyl 4-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzimidazol-2-yl]benzoate
CID 129276836
tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 58852266
tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
CID 58513588
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate
CID 123931792
2-cyclobutyl-1-propylbenzimidazole-5-carboxylic acid
CID 82483518
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 129276865) is tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate is CCN(C(=O)CCn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2cc(F)ccc21)C1CCCCC1.
What is the InChIKey of tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WSWVTKPTIQZVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4O3/c1-5-31(21-9-7-6-8-10-21)24(33)14-16-32-23-12-11-20(28)17-22(23)29-25(32)19-13-15-30(18-19)26(34)35-27(2,3)4/h11-12,17,19,21H,5-10,13-16,18H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129276865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).