1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid

C27H35F3N4O4 — CID 139559337

IUPAC1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)cc(NCC2C(C)C(C(=O)O)N(C(=O)N(C(C)C)C(C)C)C2c2ccccc2)n1
InChIInChI=1S/C27H35F3N4O4/c1-15(2)33(16(3)4)26(37)34-23(25(35)36)17(5)20(24(34)18-10-8-7-9-11-18)14-31-21-12-19(27(28,29)30)13-22(32-21)38-6/h7-13,15-17,20,23-24H,14H2,1-6H3,(H,31,32)(H,35,36)
InChIKeyLHORQZBRFVBRJA-UHFFFAOYSA-N
MW536.60 g/mol
LogP5.52
Rot. Bonds8

About 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid

1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 139559337) has the molecular formula C27H35F3N4O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID139559337
Molecular FormulaC27H35F3N4O4
Molecular Weight536.60 g/mol
Exact Mass536.26
IUPAC Name1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)cc(NCC2C(C)C(C(=O)O)N(C(=O)N(C(C)C)C(C)C)C2c2ccccc2)n1
InChIInChI=1S/C27H35F3N4O4/c1-15(2)33(16(3)4)26(37)34-23(25(35)36)17(5)20(24(34)18-10-8-7-9-11-18)14-31-21-12-19(27(28,29)30)13-22(32-21)38-6/h7-13,15-17,20,23-24H,14H2,1-6H3,(H,31,32)(H,35,36)
InChIKeyLHORQZBRFVBRJA-UHFFFAOYSA-N
XLogP5.52
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid (CID 139559337) is 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid is COc1cc(C(F)(F)F)cc(NCC2C(C)C(C(=O)O)N(C(=O)N(C(C)C)C(C)C)C2c2ccccc2)n1.
What is the InChIKey of 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is LHORQZBRFVBRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O4/c1-15(2)33(16(3)4)26(37)34-23(25(35)36)17(5)20(24(34)18-10-8-7-9-11-18)14-31-21-12-19(27(28,29)30)13-22(32-21)38-6/h7-13,15-17,20,23-24H,14H2,1-6H3,(H,31,32)(H,35,36).
What are the key properties of 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid?
1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 536.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yl)carbamoyl]-4-[[[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139559337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).