(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide

C24H29Cl2N3O2 — CID 95283981

IUPAC(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)N(C)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C24H29Cl2N3O2/c1-16(2)28(3)15-18-8-6-17(7-9-18)14-27-23(30)22-5-4-10-29(22)24(31)19-11-20(25)13-21(26)12-19/h6-9,11-13,16,22H,4-5,10,14-15H2,1-3H3,(H,27,30)/t22-/m0/s1
InChIKeyMPLDPVOAYCPODW-QFIPXVFZSA-N
MW462.42 g/mol
LogP4.75
Rot. Bonds7

About (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 95283981) has the molecular formula C24H29Cl2N3O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID95283981
Molecular FormulaC24H29Cl2N3O2
Molecular Weight462.42 g/mol
Exact Mass461.16
IUPAC Name(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)N(C)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C24H29Cl2N3O2/c1-16(2)28(3)15-18-8-6-17(7-9-18)14-27-23(30)22-5-4-10-29(22)24(31)19-11-20(25)13-21(26)12-19/h6-9,11-13,16,22H,4-5,10,14-15H2,1-3H3,(H,27,30)/t22-/m0/s1
InChIKeyMPLDPVOAYCPODW-QFIPXVFZSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichlorobenzoyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55840725
N-[[4-(carbamoylamino)phenyl]methyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 55615927
1-(3,5-dichlorobenzoyl)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55637087
1-(3,5-dichlorobenzoyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55912514
1-(3,5-dichlorobenzoyl)-N-(4-hydroxybutan-2-yl)pyrrolidine-2-carboxamide
CID 71847723
1-(3,5-dichlorobenzoyl)-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 119429601
3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119221005
1-(3,5-dichlorobenzoyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 55607117
1-(3,5-dichlorobenzoyl)-N-[4-(sulfamoylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 55615882
(2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 51938352
(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide
CID 98773325
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 95283981) is (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)N(C)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MPLDPVOAYCPODW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2/c1-16(2)28(3)15-18-8-6-17(7-9-18)14-27-23(30)22-5-4-10-29(22)24(31)19-11-20(25)13-21(26)12-19/h6-9,11-13,16,22H,4-5,10,14-15H2,1-3H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 462.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95283981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).