4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C31H33FN6O2 — CID 139553380

IUPAC4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)cc4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21
InChIInChI=1S/C31H33FN6O2/c1-37-28-12-9-21(14-26(28)35-36-37)17-34-30(39)29-15-22(13-20-7-10-25(32)11-8-20)19-38(29)31(40)27-16-24(18-33-27)23-5-3-2-4-6-23/h2-12,14,22,24,27,29,33H,13,15-19H2,1H3,(H,34,39)
InChIKeyXJAHSOPZSPUYCE-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.33
Rot. Bonds7

About 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 139553380) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID139553380
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)cc4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21
InChIInChI=1S/C31H33FN6O2/c1-37-28-12-9-21(14-26(28)35-36-37)17-34-30(39)29-15-22(13-20-7-10-25(32)11-8-20)19-38(29)31(40)27-16-24(18-33-27)23-5-3-2-4-6-23/h2-12,14,22,24,27,29,33H,13,15-19H2,1H3,(H,34,39)
InChIKeyXJAHSOPZSPUYCE-UHFFFAOYSA-N
XLogP3.33
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 139553380) is 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)cc4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is XJAHSOPZSPUYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-37-28-12-9-21(14-26(28)35-36-37)17-34-30(39)29-15-22(13-20-7-10-25(32)11-8-20)19-38(29)31(40)27-16-24(18-33-27)23-5-3-2-4-6-23/h2-12,14,22,24,27,29,33H,13,15-19H2,1H3,(H,34,39).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).