(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C25H32FN3O4S — CID 93150382

IUPAC(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(C(=S)NC(C)C)C[C@H]2C(=O)NCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C25H32FN3O4S/c1-15(2)28-25(34)29-13-19(17-10-21(31-3)23(33-5)22(11-17)32-4)20(14-29)24(30)27-12-16-6-8-18(26)9-7-16/h6-11,15,19-20H,12-14H2,1-5H3,(H,27,30)(H,28,34)/t19-,20+/m0/s1
InChIKeyANUSMUVENVKDQJ-VQTJNVASSA-N
MW489.61 g/mol
LogP3.47
Rot. Bonds8

About (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93150382) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93150382
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(C(=S)NC(C)C)C[C@H]2C(=O)NCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C25H32FN3O4S/c1-15(2)28-25(34)29-13-19(17-10-21(31-3)23(33-5)22(11-17)32-4)20(14-29)24(30)27-12-16-6-8-18(26)9-7-16/h6-11,15,19-20H,12-14H2,1-5H3,(H,27,30)(H,28,34)/t19-,20+/m0/s1
InChIKeyANUSMUVENVKDQJ-VQTJNVASSA-N
XLogP3.47
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150369
1-N-ethyl-3-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 71956441
(3R,4R)-N-butyl-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150396
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680588
1-(4-fluorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826294
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150036
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
(3R,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150356
(3R,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93151892
(3S,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150355

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93150382) is (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@@H]2CN(C(=S)NC(C)C)C[C@H]2C(=O)NCc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ANUSMUVENVKDQJ-VQTJNVASSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-15(2)28-25(34)29-13-19(17-10-21(31-3)23(33-5)22(11-17)32-4)20(14-29)24(30)27-12-16-6-8-18(26)9-7-16/h6-11,15,19-20H,12-14H2,1-5H3,(H,27,30)(H,28,34)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 489.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).