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

C37H48F3N3O6 — CID 130195856

IUPAC1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@]1(OC)CN(C2CCCC2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H48F3N3O6/c1-47-22-29-18-26(31-13-10-27(37(38,39)40)19-33(31)41-16-14-25(15-17-41)34(44)45)20-43(29)35(46)36(49-3)23-42(28-6-4-5-7-28)21-32(36)24-8-11-30(48-2)12-9-24/h8-13,19,25-26,28-29,32H,4-7,14-18,20-23H2,1-3H3,(H,44,45)/t26-,29+,32+,36+/m1/s1
InChIKeyYXPSSPNGARWZKP-ZDFFLLIKSA-N
MW687.80 g/mol
LogP5.77
Rot. Bonds10

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

1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195856) has the molecular formula C37H48F3N3O6 and a molecular weight of 687.80 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID130195856
Molecular FormulaC37H48F3N3O6
Molecular Weight687.80 g/mol
Exact Mass687.35
IUPAC Name1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@]1(OC)CN(C2CCCC2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H48F3N3O6/c1-47-22-29-18-26(31-13-10-27(37(38,39)40)19-33(31)41-16-14-25(15-17-41)34(44)45)20-43(29)35(46)36(49-3)23-42(28-6-4-5-7-28)21-32(36)24-8-11-30(48-2)12-9-24/h8-13,19,25-26,28-29,32H,4-7,14-18,20-23H2,1-3H3,(H,44,45)/t26-,29+,32+,36+/m1/s1
InChIKeyYXPSSPNGARWZKP-ZDFFLLIKSA-N
XLogP5.77
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[(3S,5S)-1-[(3R,4R)-1-(4,4-difluorocyclohexyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195483
1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749502
2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736892
1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749115
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186937
1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195484
1-[2-[1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4,4-dimethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736886
1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 175042324
1-[2-[(3S,5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126748885
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186935
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylic acid
CID 130195455
1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195470

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195856) is 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@]1(OC)CN(C2CCCC2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is YXPSSPNGARWZKP-ZDFFLLIKSA-N. The full InChI is InChI=1S/C37H48F3N3O6/c1-47-22-29-18-26(31-13-10-27(37(38,39)40)19-33(31)41-16-14-25(15-17-41)34(44)45)20-43(29)35(46)36(49-3)23-42(28-6-4-5-7-28)21-32(36)24-8-11-30(48-2)12-9-24/h8-13,19,25-26,28-29,32H,4-7,14-18,20-23H2,1-3H3,(H,44,45)/t26-,29+,32+,36+/m1/s1.
What are the key properties of 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 687.80 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5S)-1-[(3R,4R)-1-cyclopentyl-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).