N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide

C26H31Cl3N4O2 — CID 23567583

IUPACN-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide
SMILESO=C(NCC(CCN1CCC(NC(=O)C2CCC2)C1)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H31Cl3N4O2/c27-20-6-4-17(5-7-20)19(15-30-26(35)32-24-13-21(28)12-22(29)14-24)8-10-33-11-9-23(16-33)31-25(34)18-2-1-3-18/h4-7,12-14,18-19,23H,1-3,8-11,15-16H2,(H,31,34)(H2,30,32,35)
InChIKeyHHPDNSJRTXVUHB-UHFFFAOYSA-N
MW537.92 g/mol
LogP5.93
Rot. Bonds9

About N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide

N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide (PubChem CID 23567583) has the molecular formula C26H31Cl3N4O2 and a molecular weight of 537.92 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide
PubChem CID23567583
Molecular FormulaC26H31Cl3N4O2
Molecular Weight537.92 g/mol
Exact Mass536.15
IUPAC NameN-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide
SMILESO=C(NCC(CCN1CCC(NC(=O)C2CCC2)C1)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H31Cl3N4O2/c27-20-6-4-17(5-7-20)19(15-30-26(35)32-24-13-21(28)12-22(29)14-24)8-10-33-11-9-23(16-33)31-25(34)18-2-1-3-18/h4-7,12-14,18-19,23H,1-3,8-11,15-16H2,(H,31,34)(H2,30,32,35)
InChIKeyHHPDNSJRTXVUHB-UHFFFAOYSA-N
XLogP5.93
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.92
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]acetamide
CID 23567582
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 23567584
N-[1-[3-(3,4-dichlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]piperidin-4-yl]acetamide
CID 23567564
1-(3,5-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
CID 59067154
1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
CID 23567514
1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
CID 23567276
1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567347
1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567294
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-N-cyclohexylpiperidine-4-carboxamide
CID 95146791
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]urea
CID 23567428
(3R)-3-N-cyclohexyl-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116293
1-(4-chlorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]pyrrolidin-3-yl]urea
CID 134801279

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide (CID 23567583) is N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide is O=C(NCC(CCN1CCC(NC(=O)C2CCC2)C1)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide?
The InChIKey is HHPDNSJRTXVUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl3N4O2/c27-20-6-4-17(5-7-20)19(15-30-26(35)32-24-13-21(28)12-22(29)14-24)8-10-33-11-9-23(16-33)31-25(34)18-2-1-3-18/h4-7,12-14,18-19,23H,1-3,8-11,15-16H2,(H,31,34)(H2,30,32,35).
What are the key properties of N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide?
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide has a molecular weight of 537.92 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 23567583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).