tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

C29H34FN3O4S — CID 58866448

IUPACtert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(C(=O)N(C)c3ccc(N4CCC(N(C)C(=O)OC(C)(C)C)C4)c(F)c3)s2)cc1
InChIInChI=1S/C29H34FN3O4S/c1-29(2,3)37-28(35)32(5)21-15-16-33(18-21)24-12-9-20(17-23(24)30)31(4)27(34)26-14-13-25(38-26)19-7-10-22(36-6)11-8-19/h7-14,17,21H,15-16,18H2,1-6H3
InChIKeyBKQOTEWRLFLAPK-UHFFFAOYSA-N
MW539.67 g/mol
LogP6.28
Rot. Bonds6

About tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58866448) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58866448
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Nametert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(C(=O)N(C)c3ccc(N4CCC(N(C)C(=O)OC(C)(C)C)C4)c(F)c3)s2)cc1
InChIInChI=1S/C29H34FN3O4S/c1-29(2,3)37-28(35)32(5)21-15-16-33(18-21)24-12-9-20(17-23(24)30)31(4)27(34)26-14-13-25(38-26)19-7-10-22(36-6)11-8-19/h7-14,17,21H,15-16,18H2,1-6H3
InChIKeyBKQOTEWRLFLAPK-UHFFFAOYSA-N
XLogP6.28
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866973
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
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-[2-fluoro-4-[[5-[2-[hydroxy(oxido)amino]-4-methylphenyl]furan-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866465
2-[5-[[3-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]phenyl]-methylcarbamoyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide
CID 58866464
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866556
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
CID 67148314
tert-butyl N-[1-(4-amino-2-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 154070224
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867425
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
CID 157276516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58866448) is tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(-c2ccc(C(=O)N(C)c3ccc(N4CCC(N(C)C(=O)OC(C)(C)C)C4)c(F)c3)s2)cc1.
What is the InChIKey of tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is BKQOTEWRLFLAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-29(2,3)37-28(35)32(5)21-15-16-33(18-21)24-12-9-20(17-23(24)30)31(4)27(34)26-14-13-25(38-26)19-7-10-22(36-6)11-8-19/h7-14,17,21H,15-16,18H2,1-6H3.
What are the key properties of tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 539.67 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58866448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).