tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate

C34H39FN4O3S — CID 70255054

IUPACtert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc2[nH]1
InChIInChI=1S/C34H39FN4O3S/c1-34(2,3)42-31(40)17-30-36-29-6-4-5-27(32(29)37-30)33(41)39-19-25(28(20-39)24-13-16-43-21-24)18-38-14-11-23(12-15-38)22-7-9-26(35)10-8-22/h4-10,13,16,21,23,25,28H,11-12,14-15,17-20H2,1-3H3,(H,36,37)/t25-,28+/m1/s1
InChIKeyDVVBVVMIATYXRC-NAKRPHOHSA-N
MW602.78 g/mol
LogP6.38
Rot. Bonds7

About tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate

tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate (PubChem CID 70255054) has the molecular formula C34H39FN4O3S and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate
PubChem CID70255054
Molecular FormulaC34H39FN4O3S
Molecular Weight602.78 g/mol
Exact Mass602.27
IUPAC Nametert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc2[nH]1
InChIInChI=1S/C34H39FN4O3S/c1-34(2,3)42-31(40)17-30-36-29-6-4-5-27(32(29)37-30)33(41)39-19-25(28(20-39)24-13-16-43-21-24)18-38-14-11-23(12-15-38)22-7-9-26(35)10-8-22/h4-10,13,16,21,23,25,28H,11-12,14-15,17-20H2,1-3H3,(H,36,37)/t25-,28+/m1/s1
InChIKeyDVVBVVMIATYXRC-NAKRPHOHSA-N
XLogP6.38
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate (CID 70255054) is tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate is CC(C)(C)OC(=O)Cc1nc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc2[nH]1.
What is the InChIKey of tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate?
The InChIKey is DVVBVVMIATYXRC-NAKRPHOHSA-N. The full InChI is InChI=1S/C34H39FN4O3S/c1-34(2,3)42-31(40)17-30-36-29-6-4-5-27(32(29)37-30)33(41)39-19-25(28(20-39)24-13-16-43-21-24)18-38-14-11-23(12-15-38)22-7-9-26(35)10-8-22/h4-10,13,16,21,23,25,28H,11-12,14-15,17-20H2,1-3H3,(H,36,37)/t25-,28+/m1/s1.
What are the key properties of tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate?
tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate has a molecular weight of 602.78 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate is sourced from PubChem (CID 70255054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).