N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide

C29H33ClFN5O2 — CID 89129689

IUPACN-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(N)c3)cc2)C1
InChIInChI=1S/C29H33ClFN5O2/c1-20(37)33-25-13-16-35(19-25)14-2-3-15-36(29(38)34-24-9-12-28(31)27(30)18-24)26-10-7-21(8-11-26)22-5-4-6-23(32)17-22/h4-12,17-18,25H,2-3,13-16,19,32H2,1H3,(H,33,37)(H,34,38)/t25-/m1/s1
InChIKeyFNTKVWHDTMRGDB-RUZDIDTESA-N
MW538.07 g/mol
LogP5.76
Rot. Bonds9

About N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide (PubChem CID 89129689) has the molecular formula C29H33ClFN5O2 and a molecular weight of 538.07 g/mol. Its IUPAC name is N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide
PubChem CID89129689
Molecular FormulaC29H33ClFN5O2
Molecular Weight538.07 g/mol
Exact Mass537.23
IUPAC NameN-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(N)c3)cc2)C1
InChIInChI=1S/C29H33ClFN5O2/c1-20(37)33-25-13-16-35(19-25)14-2-3-15-36(29(38)34-24-9-12-28(31)27(30)18-24)26-10-7-21(8-11-26)22-5-4-6-23(32)17-22/h4-12,17-18,25H,2-3,13-16,19,32H2,1H3,(H,33,37)(H,34,38)/t25-/m1/s1
InChIKeyFNTKVWHDTMRGDB-RUZDIDTESA-N
XLogP5.76
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide (CID 89129689) is N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(N)c3)cc2)C1.
What is the InChIKey of N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide?
The InChIKey is FNTKVWHDTMRGDB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33ClFN5O2/c1-20(37)33-25-13-16-35(19-25)14-2-3-15-36(29(38)34-24-9-12-28(31)27(30)18-24)26-10-7-21(8-11-26)22-5-4-6-23(32)17-22/h4-12,17-18,25H,2-3,13-16,19,32H2,1H3,(H,33,37)(H,34,38)/t25-/m1/s1.
What are the key properties of N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide has a molecular weight of 538.07 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-[4-(3-aminophenyl)-N-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]butyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 89129689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).