methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate

C28H33Cl2FN4O4 — CID 86655893

IUPACmethyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H33Cl2FN4O4/c1-33(23-13-19(29)12-20(30)14-23)28(38)34(2)25-16-35(15-24(25)17-4-8-21(31)9-5-17)26(36)18-6-10-22(11-7-18)32-27(37)39-3/h4-5,8-9,12-14,18,22,24-25H,6-7,10-11,15-16H2,1-3H3,(H,32,37)/t18?,22?,24-,25+/m0/s1
InChIKeyNUARUWAYMRRFPD-FSOUFRNKSA-N
MW579.50 g/mol
LogP5.53
Rot. Bonds5

About methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate

methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 86655893) has the molecular formula C28H33Cl2FN4O4 and a molecular weight of 579.50 g/mol. Its IUPAC name is methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
PubChem CID86655893
Molecular FormulaC28H33Cl2FN4O4
Molecular Weight579.50 g/mol
Exact Mass578.19
IUPAC Namemethyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H33Cl2FN4O4/c1-33(23-13-19(29)12-20(30)14-23)28(38)34(2)25-16-35(15-24(25)17-4-8-21(31)9-5-17)26(36)18-6-10-22(11-7-18)32-27(37)39-3/h4-5,8-9,12-14,18,22,24-25H,6-7,10-11,15-16H2,1-3H3,(H,32,37)/t18?,22?,24-,25+/m0/s1
InChIKeyNUARUWAYMRRFPD-FSOUFRNKSA-N
XLogP5.53
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate (CID 86655893) is methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate is COC(=O)NC1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)CC1.
What is the InChIKey of methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The InChIKey is NUARUWAYMRRFPD-FSOUFRNKSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O4/c1-33(23-13-19(29)12-20(30)14-23)28(38)34(2)25-16-35(15-24(25)17-4-8-21(31)9-5-17)26(36)18-6-10-22(11-7-18)32-27(37)39-3/h4-5,8-9,12-14,18,22,24-25H,6-7,10-11,15-16H2,1-3H3,(H,32,37)/t18?,22?,24-,25+/m0/s1.
What are the key properties of methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 579.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3S,4R)-3-[[(3,5-dichlorophenyl)-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 86655893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).