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

C36H45F4N3O5 — CID 155199176

IUPAC1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2F)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C36H45F4N3O5/c1-47-21-23-17-43(18-29(23)28-9-7-24(36(38,39)40)15-33(28)41-13-11-22(12-14-41)35(45)46)34(44)31-20-42(25-5-3-4-6-25)19-30(31)27-10-8-26(48-2)16-32(27)37/h7-10,15-16,22-23,25,29-31H,3-6,11-14,17-21H2,1-2H3,(H,45,46)/t23-,29+,30+,31-/m1/s1
InChIKeyVRRHNCJABVOCHC-RYSHCBBCSA-N
MW675.76 g/mol
LogP6.00
Rot. Bonds9

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

1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 155199176) has the molecular formula C36H45F4N3O5 and a molecular weight of 675.76 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID155199176
Molecular FormulaC36H45F4N3O5
Molecular Weight675.76 g/mol
Exact Mass675.33
IUPAC Name1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2F)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C36H45F4N3O5/c1-47-21-23-17-43(18-29(23)28-9-7-24(36(38,39)40)15-33(28)41-13-11-22(12-14-41)35(45)46)34(44)31-20-42(25-5-3-4-6-25)19-30(31)27-10-8-26(48-2)16-32(27)37/h7-10,15-16,22-23,25,29-31H,3-6,11-14,17-21H2,1-2H3,(H,45,46)/t23-,29+,30+,31-/m1/s1
InChIKeyVRRHNCJABVOCHC-RYSHCBBCSA-N
XLogP6.00
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 149090155
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-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749498
methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 155199359
1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199239
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-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 148623510
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-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199397
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)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 130195817
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195824

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 155199176) is 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@@H]2CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2F)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is VRRHNCJABVOCHC-RYSHCBBCSA-N. The full InChI is InChI=1S/C36H45F4N3O5/c1-47-21-23-17-43(18-29(23)28-9-7-24(36(38,39)40)15-33(28)41-13-11-22(12-14-41)35(45)46)34(44)31-20-42(25-5-3-4-6-25)19-30(31)27-10-8-26(48-2)16-32(27)37/h7-10,15-16,22-23,25,29-31H,3-6,11-14,17-21H2,1-2H3,(H,45,46)/t23-,29+,30+,31-/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 675.76 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155199176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).