methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate

C30H34F7N5O4 — CID 86655868

IUPACmethyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C)(NC(=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/C30H34F7N5O4/c1-28(9-11-41(12-10-28)27(45)46-4)38-25(43)42-16-23(18-5-7-21(31)8-6-18)24(17-42)40(3)26(44)39(2)22-14-19(29(32,33)34)13-20(15-22)30(35,36)37/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3,(H,38,43)/t23-,24+/m0/s1
InChIKeyTYYLRNDAWUHJBG-BJKOFHAPSA-N
MW661.62 g/mol
LogP6.15
Rot. Bonds4

About methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate

methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate (PubChem CID 86655868) has the molecular formula C30H34F7N5O4 and a molecular weight of 661.62 g/mol. Its IUPAC name is methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate
PubChem CID86655868
Molecular FormulaC30H34F7N5O4
Molecular Weight661.62 g/mol
Exact Mass661.25
IUPAC Namemethyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C)(NC(=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/C30H34F7N5O4/c1-28(9-11-41(12-10-28)27(45)46-4)38-25(43)42-16-23(18-5-7-21(31)8-6-18)24(17-42)40(3)26(44)39(2)22-14-19(29(32,33)34)13-20(15-22)30(35,36)37/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3,(H,38,43)/t23-,24+/m0/s1
InChIKeyTYYLRNDAWUHJBG-BJKOFHAPSA-N
XLogP6.15
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[(3S,4R)-4-(4-fluorophenyl)-1-(4-fluoropiperidine-4-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655840
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87318339
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-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655728
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 73265457
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-[(3R,4R)-3-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655691
acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 160877988
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-methylsulfonylpyrrolidin-3-yl]-1,3-dimethylurea
CID 123155241
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
N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide
CID 87317704

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate (CID 86655868) is methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate is COC(=O)N1CCC(C)(NC(=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 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is TYYLRNDAWUHJBG-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H34F7N5O4/c1-28(9-11-41(12-10-28)27(45)46-4)38-25(43)42-16-23(18-5-7-21(31)8-6-18)24(17-42)40(3)26(44)39(2)22-14-19(29(32,33)34)13-20(15-22)30(35,36)37/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3,(H,38,43)/t23-,24+/m0/s1.
What are the key properties of methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate?
methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 661.62 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 86655868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).