1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C25H21ClF3NO4 — CID 11605604

IUPAC1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCC1)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21ClF3NO4/c26-20-13-19(22(31)30-24(23(32)33)11-3-4-12-24)21(18-6-2-1-5-17(18)20)34-14-15-7-9-16(10-8-15)25(27,28)29/h1-2,5-10,13H,3-4,11-12,14H2,(H,30,31)(H,32,33)
InChIKeyCPCVRORXNREZCW-UHFFFAOYSA-N
MW491.89 g/mol
LogP6.22
Rot. Bonds6

About 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid

1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 11605604) has the molecular formula C25H21ClF3NO4 and a molecular weight of 491.89 g/mol. Its IUPAC name is 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID11605604
Molecular FormulaC25H21ClF3NO4
Molecular Weight491.89 g/mol
Exact Mass491.11
IUPAC Name1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCC1)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21ClF3NO4/c26-20-13-19(22(31)30-24(23(32)33)11-3-4-12-24)21(18-6-2-1-5-17(18)20)34-14-15-7-9-16(10-8-15)25(27,28)29/h1-2,5-10,13H,3-4,11-12,14H2,(H,30,31)(H,32,33)
InChIKeyCPCVRORXNREZCW-UHFFFAOYSA-N
XLogP6.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 11605604) is 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is CPCVRORXNREZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO4/c26-20-13-19(22(31)30-24(23(32)33)11-3-4-12-24)21(18-6-2-1-5-17(18)20)34-14-15-7-9-16(10-8-15)25(27,28)29/h1-2,5-10,13H,3-4,11-12,14H2,(H,30,31)(H,32,33).
What are the key properties of 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 491.89 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11605604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).