(2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C37H41F3N4O3 — CID 69100775

IUPAC(2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H41F3N4O3/c38-29-11-5-26(6-12-29)37(27-7-13-30(39)14-8-27,28-9-15-31(40)16-10-28)23-34(45)43-21-2-4-33(43)36(47)44-22-1-3-32(44)35(46)42-24-25-17-19-41-20-18-25/h5-16,25,32-33,41H,1-4,17-24H2,(H,42,46)/t32-,33+/m1/s1
InChIKeyQSGLZYUYKLMPQZ-SAIUNTKASA-N
MW646.75 g/mol
LogP4.93
Rot. Bonds9

About (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 69100775) has the molecular formula C37H41F3N4O3 and a molecular weight of 646.75 g/mol. Its IUPAC name is (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID69100775
Molecular FormulaC37H41F3N4O3
Molecular Weight646.75 g/mol
Exact Mass646.31
IUPAC Name(2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H41F3N4O3/c38-29-11-5-26(6-12-29)37(27-7-13-30(39)14-8-27,28-9-15-31(40)16-10-28)23-34(45)43-21-2-4-33(43)36(47)44-22-1-3-32(44)35(46)42-24-25-17-19-41-20-18-25/h5-16,25,32-33,41H,1-4,17-24H2,(H,42,46)/t32-,33+/m1/s1
InChIKeyQSGLZYUYKLMPQZ-SAIUNTKASA-N
XLogP4.93
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.75
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 69100775) is (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QSGLZYUYKLMPQZ-SAIUNTKASA-N. The full InChI is InChI=1S/C37H41F3N4O3/c38-29-11-5-26(6-12-29)37(27-7-13-30(39)14-8-27,28-9-15-31(40)16-10-28)23-34(45)43-21-2-4-33(43)36(47)44-22-1-3-32(44)35(46)42-24-25-17-19-41-20-18-25/h5-16,25,32-33,41H,1-4,17-24H2,(H,42,46)/t32-,33+/m1/s1.
What are the key properties of (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 646.75 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69100775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).