2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid

C26H35ClF3N3O5 — CID 118621197

IUPAC2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@]1(C(N)=O)CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(C)C1CCCCN1C(=O)O
InChIInChI=1S/C26H35ClF3N3O5/c1-23(2,3)38-20(34)12-25(21(31)35)15-32(13-16-17(26(28,29)30)8-7-9-18(16)27)14-24(25,4)19-10-5-6-11-33(19)22(36)37/h7-9,19H,5-6,10-15H2,1-4H3,(H2,31,35)(H,36,37)/t19?,24-,25-/m0/s1
InChIKeyOPCSDEYTWXXCPG-MTSQGGNFSA-N
MW562.03 g/mol
LogP4.92
Rot. Bonds6

About 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid

2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid (PubChem CID 118621197) has the molecular formula C26H35ClF3N3O5 and a molecular weight of 562.03 g/mol. Its IUPAC name is 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
PubChem CID118621197
Molecular FormulaC26H35ClF3N3O5
Molecular Weight562.03 g/mol
Exact Mass561.22
IUPAC Name2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@]1(C(N)=O)CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(C)C1CCCCN1C(=O)O
InChIInChI=1S/C26H35ClF3N3O5/c1-23(2,3)38-20(34)12-25(21(31)35)15-32(13-16-17(26(28,29)30)8-7-9-18(16)27)14-24(25,4)19-10-5-6-11-33(19)22(36)37/h7-9,19H,5-6,10-15H2,1-4H3,(H2,31,35)(H,36,37)/t19?,24-,25-/m0/s1
InChIKeyOPCSDEYTWXXCPG-MTSQGGNFSA-N
XLogP4.92
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.03
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid (CID 118621197) is 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)C[C@@]1(C(N)=O)CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(C)C1CCCCN1C(=O)O.
What is the InChIKey of 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is OPCSDEYTWXXCPG-MTSQGGNFSA-N. The full InChI is InChI=1S/C26H35ClF3N3O5/c1-23(2,3)38-20(34)12-25(21(31)35)15-32(13-16-17(26(28,29)30)8-7-9-18(16)27)14-24(25,4)19-10-5-6-11-33(19)22(36)37/h7-9,19H,5-6,10-15H2,1-4H3,(H2,31,35)(H,36,37)/t19?,24-,25-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid?
2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 562.03 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118621197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).