4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid

C26H29F3N4O7 — CID 22502136

IUPAC4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
SMILESCOC(=O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C26H29F3N4O7/c1-39-22(34)10-13-30-23(35)18-4-2-17(3-5-18)16-33(20-11-14-32(15-12-20)25(37)38)24(36)31-19-6-8-21(9-7-19)40-26(27,28)29/h2-9,20H,10-16H2,1H3,(H,30,35)(H,31,36)(H,37,38)
InChIKeyDCLIQAJEHOGIHR-UHFFFAOYSA-N
MW566.53 g/mol
LogP4.05
Rot. Bonds9

About 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid

4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid (PubChem CID 22502136) has the molecular formula C26H29F3N4O7 and a molecular weight of 566.53 g/mol. Its IUPAC name is 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
PubChem CID22502136
Molecular FormulaC26H29F3N4O7
Molecular Weight566.53 g/mol
Exact Mass566.20
IUPAC Name4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
SMILESCOC(=O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C26H29F3N4O7/c1-39-22(34)10-13-30-23(35)18-4-2-17(3-5-18)16-33(20-11-14-32(15-12-20)25(37)38)24(36)31-19-6-8-21(9-7-19)40-26(27,28)29/h2-9,20H,10-16H2,1H3,(H,30,35)(H,31,36)(H,37,38)
InChIKeyDCLIQAJEHOGIHR-UHFFFAOYSA-N
XLogP4.05
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid (CID 22502136) is 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid is COC(=O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is DCLIQAJEHOGIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O7/c1-39-22(34)10-13-30-23(35)18-4-2-17(3-5-18)16-33(20-11-14-32(15-12-20)25(37)38)24(36)31-19-6-8-21(9-7-19)40-26(27,28)29/h2-9,20H,10-16H2,1H3,(H,30,35)(H,31,36)(H,37,38).
What are the key properties of 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid?
4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 566.53 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 22502136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).