1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C34H37F3IN5O4 — CID 126749064

IUPAC1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(c3ccnc(C)n3)C[C@H]2C(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)[C@@H](I)C2)cc1
InChIInChI=1S/C34H37F3IN5O4/c1-20-39-12-9-31(40-20)42-16-26(21-3-6-24(47-2)7-4-21)28(18-42)32(44)43-17-27(29(38)19-43)25-8-5-23(34(35,36)37)15-30(25)41-13-10-22(11-14-41)33(45)46/h3-9,12,15,22,26-29H,10-11,13-14,16-19H2,1-2H3,(H,45,46)/t26-,27+,28+,29-/m0/s1
InChIKeyVFTFPMUBRQRFKZ-AUAHOFGGSA-N
MW763.60 g/mol
LogP5.76
Rot. Bonds7

About 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 126749064) has the molecular formula C34H37F3IN5O4 and a molecular weight of 763.60 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID126749064
Molecular FormulaC34H37F3IN5O4
Molecular Weight763.60 g/mol
Exact Mass763.18
IUPAC Name1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(c3ccnc(C)n3)C[C@H]2C(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)[C@@H](I)C2)cc1
InChIInChI=1S/C34H37F3IN5O4/c1-20-39-12-9-31(40-20)42-16-26(21-3-6-24(47-2)7-4-21)28(18-42)32(44)43-17-27(29(38)19-43)25-8-5-23(34(35,36)37)15-30(25)41-13-10-22(11-14-41)33(45)46/h3-9,12,15,22,26-29H,10-11,13-14,16-19H2,1-2H3,(H,45,46)/t26-,27+,28+,29-/m0/s1
InChIKeyVFTFPMUBRQRFKZ-AUAHOFGGSA-N
XLogP5.76
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 126749064) is 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(c3ccnc(C)n3)C[C@H]2C(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)[C@@H](I)C2)cc1.
What is the InChIKey of 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is VFTFPMUBRQRFKZ-AUAHOFGGSA-N. The full InChI is InChI=1S/C34H37F3IN5O4/c1-20-39-12-9-31(40-20)42-16-26(21-3-6-24(47-2)7-4-21)28(18-42)32(44)43-17-27(29(38)19-43)25-8-5-23(34(35,36)37)15-30(25)41-13-10-22(11-14-41)33(45)46/h3-9,12,15,22,26-29H,10-11,13-14,16-19H2,1-2H3,(H,45,46)/t26-,27+,28+,29-/m0/s1.
What are the key properties of 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 763.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126749064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).