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

C36H48F3N3O5 — CID 126748885

IUPAC1-[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
SMILESCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@@H]1CN(C2CCCC2)C[C@H]1C1C=CC(OC)=CC1
InChIInChI=1S/C36H48F3N3O5/c1-46-22-28-17-25(30-12-9-26(36(37,38)39)18-33(30)40-15-13-24(14-16-40)35(44)45)19-42(28)34(43)32-21-41(27-5-3-4-6-27)20-31(32)23-7-10-29(47-2)11-8-23/h7,9-12,18,23-25,27-28,31-32H,3-6,8,13-17,19-22H2,1-2H3,(H,44,45)/t23?,25-,28+,31+,32-/m1/s1
InChIKeyXJJWWUDHWZQESG-XHGHJLSXSA-N
MW659.79 g/mol
LogP5.93
Rot. Bonds9

About 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

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 (PubChem CID 126748885) has the molecular formula C36H48F3N3O5 and a molecular weight of 659.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID126748885
Molecular FormulaC36H48F3N3O5
Molecular Weight659.79 g/mol
Exact Mass659.35
IUPAC Name1-[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
SMILESCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@@H]1CN(C2CCCC2)C[C@H]1C1C=CC(OC)=CC1
InChIInChI=1S/C36H48F3N3O5/c1-46-22-28-17-25(30-12-9-26(36(37,38)39)18-33(30)40-15-13-24(14-16-40)35(44)45)19-42(28)34(43)32-21-41(27-5-3-4-6-27)20-31(32)23-7-10-29(47-2)11-8-23/h7,9-12,18,23-25,27-28,31-32H,3-6,8,13-17,19-22H2,1-2H3,(H,44,45)/t23?,25-,28+,31+,32-/m1/s1
InChIKeyXJJWWUDHWZQESG-XHGHJLSXSA-N
XLogP5.93
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@@H]1CN(C2CCCC2)C[C@H]1C1C=CC(OC)=CC1.
What is the InChIKey of 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?
The InChIKey is XJJWWUDHWZQESG-XHGHJLSXSA-N. The full InChI is InChI=1S/C36H48F3N3O5/c1-46-22-28-17-25(30-12-9-26(36(37,38)39)18-33(30)40-15-13-24(14-16-40)35(44)45)19-42(28)34(43)32-21-41(27-5-3-4-6-27)20-31(32)23-7-10-29(47-2)11-8-23/h7,9-12,18,23-25,27-28,31-32H,3-6,8,13-17,19-22H2,1-2H3,(H,44,45)/t23?,25-,28+,31+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 659.79 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126748885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).