5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C25H25Cl2F3N4O8 — CID 155511115

IUPAC5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@@H]2c2ccc(C(F)(F)F)cc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C21H19Cl2F3N4O2.C4H6O6/c1-30-18(15(22)9-28-30)14-8-17(32-19(14)23)20(31)29-16-10-27-7-6-13(16)11-2-4-12(5-3-11)21(24,25)26;5-1(3(7)8)2(6)4(9)10/h2-5,8-9,13,16,27H,6-7,10H2,1H3,(H,29,31);1-2,5-6H,(H,7,8)(H,9,10)/t13-,16+;1-,2-/m11/s1
InChIKeyLLSNFBIVFCQYNW-DWVZOXKNSA-N
MW637.40 g/mol
LogP2.76
Rot. Bonds7

About 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 155511115) has the molecular formula C25H25Cl2F3N4O8 and a molecular weight of 637.40 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID155511115
Molecular FormulaC25H25Cl2F3N4O8
Molecular Weight637.40 g/mol
Exact Mass636.10
IUPAC Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@@H]2c2ccc(C(F)(F)F)cc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C21H19Cl2F3N4O2.C4H6O6/c1-30-18(15(22)9-28-30)14-8-17(32-19(14)23)20(31)29-16-10-27-7-6-13(16)11-2-4-12(5-3-11)21(24,25)26;5-1(3(7)8)2(6)4(9)10/h2-5,8-9,13,16,27H,6-7,10H2,1H3,(H,29,31);1-2,5-6H,(H,7,8)(H,9,10)/t13-,16+;1-,2-/m11/s1
InChIKeyLLSNFBIVFCQYNW-DWVZOXKNSA-N
XLogP2.76
TPSA187.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.40
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 155511115) is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@@H]2c2ccc(C(F)(F)F)cc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is LLSNFBIVFCQYNW-DWVZOXKNSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O2.C4H6O6/c1-30-18(15(22)9-28-30)14-8-17(32-19(14)23)20(31)29-16-10-27-7-6-13(16)11-2-4-12(5-3-11)21(24,25)26;5-1(3(7)8)2(6)4(9)10/h2-5,8-9,13,16,27H,6-7,10H2,1H3,(H,29,31);1-2,5-6H,(H,7,8)(H,9,10)/t13-,16+;1-,2-/m11/s1.
What are the key properties of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 637.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-[4-(trifluoromethyl)phenyl]piperidin-3-yl]furan-2-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 155511115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).