(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide

C23H25ClF3N3O4 — CID 155263251

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCn1cc(OC2CC(CC(F)(F)F)C2)cn1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H25ClF3N3O4/c1-13(29-22(32)21-9-19(31)18-8-15(24)2-3-20(18)34-21)4-5-30-12-17(11-28-30)33-16-6-14(7-16)10-23(25,26)27/h2-3,8,11-12,14,16,19,21,31H,1,4-7,9-10H2,(H,29,32)/t14?,16?,19-,21-/m1/s1
InChIKeyHADIRJQKOVWHIS-FQKVBLJMSA-N
MW499.92 g/mol
LogP4.55
Rot. Bonds8

About (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263251) has the molecular formula C23H25ClF3N3O4 and a molecular weight of 499.92 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263251
Molecular FormulaC23H25ClF3N3O4
Molecular Weight499.92 g/mol
Exact Mass499.15
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCn1cc(OC2CC(CC(F)(F)F)C2)cn1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H25ClF3N3O4/c1-13(29-22(32)21-9-19(31)18-8-15(24)2-3-20(18)34-21)4-5-30-12-17(11-28-30)33-16-6-14(7-16)10-23(25,26)27/h2-3,8,11-12,14,16,19,21,31H,1,4-7,9-10H2,(H,29,32)/t14?,16?,19-,21-/m1/s1
InChIKeyHADIRJQKOVWHIS-FQKVBLJMSA-N
XLogP4.55
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263251) is (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCn1cc(OC2CC(CC(F)(F)F)C2)cn1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is HADIRJQKOVWHIS-FQKVBLJMSA-N. The full InChI is InChI=1S/C23H25ClF3N3O4/c1-13(29-22(32)21-9-19(31)18-8-15(24)2-3-20(18)34-21)4-5-30-12-17(11-28-30)33-16-6-14(7-16)10-23(25,26)27/h2-3,8,11-12,14,16,19,21,31H,1,4-7,9-10H2,(H,29,32)/t14?,16?,19-,21-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 499.92 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).