4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C31H32F2N6O2 — CID 139553396

IUPAC4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)c(F)c4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21
InChIInChI=1S/C31H32F2N6O2/c1-38-28-10-8-20(13-26(28)36-37-38)16-35-30(40)29-14-21(11-19-7-9-24(32)25(33)12-19)18-39(29)31(41)27-15-23(17-34-27)22-5-3-2-4-6-22/h2-10,12-13,21,23,27,29,34H,11,14-18H2,1H3,(H,35,40)
InChIKeyXWJYJJYHZBXPOY-UHFFFAOYSA-N
MW558.63 g/mol
LogP3.47
Rot. Bonds7

About 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 139553396) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID139553396
Molecular FormulaC31H32F2N6O2
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC Name4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)c(F)c4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21
InChIInChI=1S/C31H32F2N6O2/c1-38-28-10-8-20(13-26(28)36-37-38)16-35-30(40)29-14-21(11-19-7-9-24(32)25(33)12-19)18-39(29)31(41)27-15-23(17-34-27)22-5-3-2-4-6-22/h2-10,12-13,21,23,27,29,34H,11,14-18H2,1H3,(H,35,40)
InChIKeyXWJYJJYHZBXPOY-UHFFFAOYSA-N
XLogP3.47
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 139553396) is 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)c(F)c4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is XWJYJJYHZBXPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c1-38-28-10-8-20(13-26(28)36-37-38)16-35-30(40)29-14-21(11-19-7-9-24(32)25(33)12-19)18-39(29)31(41)27-15-23(17-34-27)22-5-3-2-4-6-22/h2-10,12-13,21,23,27,29,34H,11,14-18H2,1H3,(H,35,40).
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).