methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate

C31H35F7N4O4 — CID 87318339

IUPACmethyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C31H35F7N4O4/c1-39(24-14-20(30(33,34)35)13-21(15-24)31(36,37)38)28(44)41(3)26-17-42(16-25(26)18-5-9-22(32)10-6-18)27(43)19-7-11-23(12-8-19)40(2)29(45)46-4/h5-6,9-10,13-15,19,23,25-26H,7-8,11-12,16-17H2,1-4H3/t19?,23?,25-,26+/m0/s1
InChIKeyUSLROEIHZJZEJT-DMEXSXSMSA-N
MW660.63 g/mol
LogP6.60
Rot. Bonds5

About methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate

methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate (PubChem CID 87318339) has the molecular formula C31H35F7N4O4 and a molecular weight of 660.63 g/mol. Its IUPAC name is methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
PubChem CID87318339
Molecular FormulaC31H35F7N4O4
Molecular Weight660.63 g/mol
Exact Mass660.25
IUPAC Namemethyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C31H35F7N4O4/c1-39(24-14-20(30(33,34)35)13-21(15-24)31(36,37)38)28(44)41(3)26-17-42(16-25(26)18-5-9-22(32)10-6-18)27(43)19-7-11-23(12-8-19)40(2)29(45)46-4/h5-6,9-10,13-15,19,23,25-26H,7-8,11-12,16-17H2,1-4H3/t19?,23?,25-,26+/m0/s1
InChIKeyUSLROEIHZJZEJT-DMEXSXSMSA-N
XLogP6.60
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87317701
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123164268
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123244021
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-[[ethyl(methyl)carbamoyl]amino]cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123699565
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123477714
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655892
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123740372
N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide
CID 169284012
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dihydroxythiane-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 87319295
1-[1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 123192329
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123876134

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate (CID 87318339) is methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate is COC(=O)N(C)C1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1.
What is the InChIKey of methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is USLROEIHZJZEJT-DMEXSXSMSA-N. The full InChI is InChI=1S/C31H35F7N4O4/c1-39(24-14-20(30(33,34)35)13-21(15-24)31(36,37)38)28(44)41(3)26-17-42(16-25(26)18-5-9-22(32)10-6-18)27(43)19-7-11-23(12-8-19)40(2)29(45)46-4/h5-6,9-10,13-15,19,23,25-26H,7-8,11-12,16-17H2,1-4H3/t19?,23?,25-,26+/m0/s1.
What are the key properties of methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 660.63 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 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-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 87318339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).