6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C28H24ClF3N2O5 — CID 44600720

IUPAC6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC1CCN(c2cccc(C(F)(F)F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H24ClF3N2O5/c29-23-13-22-21(27(36)37)9-11-38-24(22)14-25(23)39-20-6-4-16(5-7-20)26(35)33-18-8-10-34(15-18)19-3-1-2-17(12-19)28(30,31)32/h1-7,12-14,18,21H,8-11,15H2,(H,33,35)(H,36,37)
InChIKeyHMHRQXJIORJXGT-UHFFFAOYSA-N
MW560.96 g/mol
LogP6.11
Rot. Bonds6

About 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44600720) has the molecular formula C28H24ClF3N2O5 and a molecular weight of 560.96 g/mol. Its IUPAC name is 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44600720
Molecular FormulaC28H24ClF3N2O5
Molecular Weight560.96 g/mol
Exact Mass560.13
IUPAC Name6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC1CCN(c2cccc(C(F)(F)F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H24ClF3N2O5/c29-23-13-22-21(27(36)37)9-11-38-24(22)14-25(23)39-20-6-4-16(5-7-20)26(35)33-18-8-10-34(15-18)19-3-1-2-17(12-19)28(30,31)32/h1-7,12-14,18,21H,8-11,15H2,(H,33,35)(H,36,37)
InChIKeyHMHRQXJIORJXGT-UHFFFAOYSA-N
XLogP6.11
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44600720) is 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NC1CCN(c2cccc(C(F)(F)F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is HMHRQXJIORJXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O5/c29-23-13-22-21(27(36)37)9-11-38-24(22)14-25(23)39-20-6-4-16(5-7-20)26(35)33-18-8-10-34(15-18)19-3-1-2-17(12-19)28(30,31)32/h1-7,12-14,18,21H,8-11,15H2,(H,33,35)(H,36,37).
What are the key properties of 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 560.96 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44600720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).