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

C30H33F7N4O4 — CID 73265454

IUPACmethyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C30H33F7N4O4/c1-39(23-13-19(29(32,33)34)12-20(14-23)30(35,36)37)28(44)40(2)25-16-41(15-24(25)17-4-8-21(31)9-5-17)26(42)18-6-10-22(11-7-18)38-27(43)45-3/h4-5,8-9,12-14,18,22,24-25H,6-7,10-11,15-16H2,1-3H3,(H,38,43)/t18?,22?,24-,25+/m0/s1
InChIKeyHUBLDDBZWROLJY-FSOUFRNKSA-N
MW646.60 g/mol
LogP6.26
Rot. Bonds5

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

methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 73265454) has the molecular formula C30H33F7N4O4 and a molecular weight of 646.60 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]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
PubChem CID73265454
Molecular FormulaC30H33F7N4O4
Molecular Weight646.60 g/mol
Exact Mass646.24
IUPAC Namemethyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C30H33F7N4O4/c1-39(23-13-19(29(32,33)34)12-20(14-23)30(35,36)37)28(44)40(2)25-16-41(15-24(25)17-4-8-21(31)9-5-17)26(42)18-6-10-22(11-7-18)38-27(43)45-3/h4-5,8-9,12-14,18,22,24-25H,6-7,10-11,15-16H2,1-3H3,(H,38,43)/t18?,22?,24-,25+/m0/s1
InChIKeyHUBLDDBZWROLJY-FSOUFRNKSA-N
XLogP6.26
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
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]carbamate with MolForge

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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]carbamate?
The IUPAC name of methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate (CID 73265454) is methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate.
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]carbamate?
The canonical SMILES for methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-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(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]carbamate?
The InChIKey is HUBLDDBZWROLJY-FSOUFRNKSA-N. The full InChI is InChI=1S/C30H33F7N4O4/c1-39(23-13-19(29(32,33)34)12-20(14-23)30(35,36)37)28(44)40(2)25-16-41(15-24(25)17-4-8-21(31)9-5-17)26(42)18-6-10-22(11-7-18)38-27(43)45-3/h4-5,8-9,12-14,18,22,24-25H,6-7,10-11,15-16H2,1-3H3,(H,38,43)/t18?,22?,24-,25+/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]carbamate?
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 646.60 g/mol, XLogP of 6.26, 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-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 73265454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).