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

C28H41FN4O3 — CID 129276347

IUPACtert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate
SMILESCCN(C(=O)CCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C28H41FN4O3/c1-5-32(22-11-7-6-8-12-22)25(34)15-17-33-24-14-13-21(29)18-23(24)30-26(33)20-10-9-16-31(19-20)27(35)36-28(2,3)4/h13-14,18,20,22H,5-12,15-17,19H2,1-4H3
InChIKeyQRFVFQWADMTWPF-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.86
Rot. Bonds6

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

tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 129276347) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate
PubChem CID129276347
Molecular FormulaC28H41FN4O3
Molecular Weight500.66 g/mol
Exact Mass500.32
IUPAC Nametert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate
SMILESCCN(C(=O)CCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2cc(F)ccc21)C1CCCCC1
InChIInChI=1S/C28H41FN4O3/c1-5-32(22-11-7-6-8-12-22)25(34)15-17-33-24-14-13-21(29)18-23(24)30-26(33)20-10-9-16-31(19-20)27(35)36-28(2,3)4/h13-14,18,20,22H,5-12,15-17,19H2,1-4H3
InChIKeyQRFVFQWADMTWPF-UHFFFAOYSA-N
XLogP5.86
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.86
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]pyrrolidine-1-carboxylate
CID 129276865
ethyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-methylbenzimidazol-2-yl]piperidine-1-carboxylate
CID 161101084
N-cyclohexyl-3-(2-cyclohexyl-6-methylbenzimidazol-1-yl)-N-ethylpropanamide
CID 170097440
N-cyclohexyl-3-(2-cyclohexyl-4-fluorobenzimidazol-1-yl)-N-ethylpropanamide
CID 170097361
tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate
CID 123931792
tert-butyl 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55591816
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
2-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)acetic acid
CID 124926342
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
3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid
CID 123173642
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
2-cyclobutyl-1-propylbenzimidazole-5-carboxylic acid
CID 82483518

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate (CID 129276347) is tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate is CCN(C(=O)CCn1c(C2CCCN(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]piperidine-1-carboxylate?
The InChIKey is QRFVFQWADMTWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-5-32(22-11-7-6-8-12-22)25(34)15-17-33-24-14-13-21(29)18-23(24)30-26(33)20-10-9-16-31(19-20)27(35)36-28(2,3)4/h13-14,18,20,22H,5-12,15-17,19H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]-5-fluorobenzimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 500.66 g/mol, XLogP of 5.86, 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]piperidine-1-carboxylate is sourced from PubChem (CID 129276347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).