N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide

C28H41FN4O3 — CID 58867688

IUPACN-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(NC(CC(C)C)C(N)O)C3)c(F)c2)cc1
InChIInChI=1S/C28H41FN4O3/c1-5-6-15-36-23-10-7-20(8-11-23)28(35)32(4)22-9-12-26(24(29)17-22)33-14-13-21(18-33)31-25(27(30)34)16-19(2)3/h7-12,17,19,21,25,27,31,34H,5-6,13-16,18,30H2,1-4H3
InChIKeyQLBJXNDQQIRWNN-UHFFFAOYSA-N
MW500.66 g/mol
LogP4.14
Rot. Bonds12

About N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide

N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide (PubChem CID 58867688) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
PubChem CID58867688
Molecular FormulaC28H41FN4O3
Molecular Weight500.66 g/mol
Exact Mass500.32
IUPAC NameN-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(NC(CC(C)C)C(N)O)C3)c(F)c2)cc1
InChIInChI=1S/C28H41FN4O3/c1-5-6-15-36-23-10-7-20(8-11-23)28(35)32(4)22-9-12-26(24(29)17-22)33-14-13-21(18-33)31-25(27(30)34)16-19(2)3/h7-12,17,19,21,25,27,31,34H,5-6,13-16,18,30H2,1-4H3
InChIKeyQLBJXNDQQIRWNN-UHFFFAOYSA-N
XLogP4.14
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867215
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
CID 157276516
4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
CID 58866799
N-[4-[3-[acetyl-(3,3-difluorocyclobutyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58866466
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 21105482
4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide
CID 58867111
N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 59558080
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866556
5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen
CID 161415535
tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159475923

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?
The IUPAC name of N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide (CID 58867688) is N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide.
What is the SMILES notation for N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?
The canonical SMILES for N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(NC(CC(C)C)C(N)O)C3)c(F)c2)cc1.
What is the InChIKey of N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?
The InChIKey is QLBJXNDQQIRWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-5-6-15-36-23-10-7-20(8-11-23)28(35)32(4)22-9-12-26(24(29)17-22)33-14-13-21(18-33)31-25(27(30)34)16-19(2)3/h7-12,17,19,21,25,27,31,34H,5-6,13-16,18,30H2,1-4H3.
What are the key properties of N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?
N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide has a molecular weight of 500.66 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide is sourced from PubChem (CID 58867688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).