tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen

C28H40FN3O4 — CID 159589236

IUPACtert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)cc1.[H][H]
InChIInChI=1S/C28H38FN3O4.H2/c1-7-8-17-35-23-12-9-20(10-13-23)26(33)30(5)21-11-14-25(24(29)18-21)32-16-15-22(19-32)31(6)27(34)36-28(2,3)4;/h9-14,18,22H,7-8,15-17,19H2,1-6H3;1H
InChIKeyMKAHCRGRJWLMNY-UHFFFAOYSA-N
MW501.64 g/mol
LogP5.97
Rot. Bonds8

About tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen

tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen (PubChem CID 159589236) has the molecular formula C28H40FN3O4 and a molecular weight of 501.64 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
PubChem CID159589236
Molecular FormulaC28H40FN3O4
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Nametert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)cc1.[H][H]
InChIInChI=1S/C28H38FN3O4.H2/c1-7-8-17-35-23-12-9-20(10-13-23)26(33)30(5)21-11-14-25(24(29)18-21)32-16-15-22(19-32)31(6)27(34)36-28(2,3)4;/h9-14,18,22H,7-8,15-17,19H2,1-6H3;1H
InChIKeyMKAHCRGRJWLMNY-UHFFFAOYSA-N
XLogP5.97
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159475923
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866556
tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866973
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-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen
CID 161415535
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)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867219
4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
CID 58866799
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867425
tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen (CID 159589236) is tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c(F)c2)cc1.[H][H].
What is the InChIKey of tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen?
The InChIKey is MKAHCRGRJWLMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O4.H2/c1-7-8-17-35-23-12-9-20(10-13-23)26(33)30(5)21-11-14-25(24(29)18-21)32-16-15-22(19-32)31(6)27(34)36-28(2,3)4;/h9-14,18,22H,7-8,15-17,19H2,1-6H3;1H.
What are the key properties of tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen?
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen has a molecular weight of 501.64 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen is sourced from PubChem (CID 159589236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).