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

C35H39F4N5O5 — CID 130195581

IUPAC1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@H]1CN(C(=O)[C@]2(F)CN(c3ncccn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C35H39F4N5O5/c1-48-20-24-17-43(18-28(24)27-9-6-25(35(37,38)39)16-30(27)42-14-10-23(11-15-42)31(45)46)32(47)34(36)21-44(33-40-12-3-13-41-33)19-29(34)22-4-7-26(49-2)8-5-22/h3-9,12-13,16,23-24,28-29H,10-11,14-15,17-21H2,1-2H3,(H,45,46)/t24-,28+,29+,34+/m1/s1
InChIKeyCESAZFGUBGVWTD-CKGSRPNVSA-N
MW685.72 g/mol
LogP5.01
Rot. Bonds9

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

1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195581) has the molecular formula C35H39F4N5O5 and a molecular weight of 685.72 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID130195581
Molecular FormulaC35H39F4N5O5
Molecular Weight685.72 g/mol
Exact Mass685.29
IUPAC Name1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@H]1CN(C(=O)[C@]2(F)CN(c3ncccn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C35H39F4N5O5/c1-48-20-24-17-43(18-28(24)27-9-6-25(35(37,38)39)16-30(27)42-14-10-23(11-15-42)31(45)46)32(47)34(36)21-44(33-40-12-3-13-41-33)19-29(34)22-4-7-26(49-2)8-5-22/h3-9,12-13,16,23-24,28-29H,10-11,14-15,17-21H2,1-2H3,(H,45,46)/t24-,28+,29+,34+/m1/s1
InChIKeyCESAZFGUBGVWTD-CKGSRPNVSA-N
XLogP5.01
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.72
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(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,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195581) is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-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-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@]2(F)CN(c3ncccn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is CESAZFGUBGVWTD-CKGSRPNVSA-N. The full InChI is InChI=1S/C35H39F4N5O5/c1-48-20-24-17-43(18-28(24)27-9-6-25(35(37,38)39)16-30(27)42-14-10-23(11-15-42)31(45)46)32(47)34(36)21-44(33-40-12-3-13-41-33)19-29(34)22-4-7-26(49-2)8-5-22/h3-9,12-13,16,23-24,28-29H,10-11,14-15,17-21H2,1-2H3,(H,45,46)/t24-,28+,29+,34+/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 685.72 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).