(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C24H27ClN4O2 — CID 69418394

IUPAC(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NCc3ccccc3)ccc2Cl)N1
InChIInChI=1S/C24H27ClN4O2/c25-21-10-8-18(27-15-17-5-2-1-3-6-17)13-23(21)31-16-19-9-11-22(28-19)24(30)29-12-4-7-20(29)14-26/h1-3,5-6,8,10,13,19-20,22,27-28H,4,7,9,11-12,15-16H2/t19-,20+,22+/m1/s1
InChIKeyNTLNSELOKPLEHJ-URVUXULASA-N
MW438.96 g/mol
LogP3.97
Rot. Bonds7

About (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 69418394) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID69418394
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NCc3ccccc3)ccc2Cl)N1
InChIInChI=1S/C24H27ClN4O2/c25-21-10-8-18(27-15-17-5-2-1-3-6-17)13-23(21)31-16-19-9-11-22(28-19)24(30)29-12-4-7-20(29)14-26/h1-3,5-6,8,10,13,19-20,22,27-28H,4,7,9,11-12,15-16H2/t19-,20+,22+/m1/s1
InChIKeyNTLNSELOKPLEHJ-URVUXULASA-N
XLogP3.97
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 69418394) is (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NCc3ccccc3)ccc2Cl)N1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is NTLNSELOKPLEHJ-URVUXULASA-N. The full InChI is InChI=1S/C24H27ClN4O2/c25-21-10-8-18(27-15-17-5-2-1-3-6-17)13-23(21)31-16-19-9-11-22(28-19)24(30)29-12-4-7-20(29)14-26/h1-3,5-6,8,10,13,19-20,22,27-28H,4,7,9,11-12,15-16H2/t19-,20+,22+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 438.96 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 69418394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).