[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide

C44H41F2N7O4S — CID 162622562

IUPAC[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide
SMILESNS(=O)(=O)c1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2.O=C(c1ccc(N2CC=Cc3ccccc32)cc1)N1CCC(O)(CCC(F)F)CC1
InChIInChI=1S/C24H26F2N2O2.C20H15N5O2S/c25-22(26)11-12-24(30)13-16-27(17-14-24)23(29)19-7-9-20(10-8-19)28-15-3-5-18-4-1-2-6-21(18)28;21-28(26,27)20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-10,22,30H,11-17H2;1-11,22,24H,(H2,21,26,27)/b;12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+
InChIKeyNUYIBOWBEDJDEU-OVXBDBDOSA-N
MW801.92 g/mol
LogP8.17
Rot. Bonds6

About [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide

[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide (PubChem CID 162622562) has the molecular formula C44H41F2N7O4S and a molecular weight of 801.92 g/mol. Its IUPAC name is [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide.

Molecular Properties

Compound Name[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide
PubChem CID162622562
Molecular FormulaC44H41F2N7O4S
Molecular Weight801.92 g/mol
Exact Mass801.29
IUPAC Name[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide
SMILESNS(=O)(=O)c1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2.O=C(c1ccc(N2CC=Cc3ccccc32)cc1)N1CCC(O)(CCC(F)F)CC1
InChIInChI=1S/C24H26F2N2O2.C20H15N5O2S/c25-22(26)11-12-24(30)13-16-27(17-14-24)23(29)19-7-9-20(10-8-19)28-15-3-5-18-4-1-2-6-21(18)28;21-28(26,27)20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-10,22,30H,11-17H2;1-11,22,24H,(H2,21,26,27)/b;12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+
InChIKeyNUYIBOWBEDJDEU-OVXBDBDOSA-N
XLogP8.17
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.92
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone
CID 141414922
[4-hydroxy-4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone
CID 141414978
3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one
CID 141286592
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid
CID 173483678
2-[4-[4-(2,2-dimethylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418932
4-(4-ethyl-4-hydroxypiperidine-1-carbonyl)benzamide
CID 119138253
[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-[3-methoxy-4-(2H-quinolin-1-yl)phenyl]methanone
CID 141286684
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-(2-fluoro-2H-quinolin-1-yl)phenyl]methanone
CID 90418988
(4-hydroxy-4-propylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154802849
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
4-(4-fluorobenzoyl)piperazine-1-sulfonamide
CID 60734135

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide?
The IUPAC name of [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide (CID 162622562) is [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide.
What is the SMILES notation for [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide?
The canonical SMILES for [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide is NS(=O)(=O)c1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2.O=C(c1ccc(N2CC=Cc3ccccc32)cc1)N1CCC(O)(CCC(F)F)CC1.
What is the InChIKey of [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide?
The InChIKey is NUYIBOWBEDJDEU-OVXBDBDOSA-N. The full InChI is InChI=1S/C24H26F2N2O2.C20H15N5O2S/c25-22(26)11-12-24(30)13-16-27(17-14-24)23(29)19-7-9-20(10-8-19)28-15-3-5-18-4-1-2-6-21(18)28;21-28(26,27)20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-10,22,30H,11-17H2;1-11,22,24H,(H2,21,26,27)/b;12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+.
What are the key properties of [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide?
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide has a molecular weight of 801.92 g/mol, XLogP of 8.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone;21,24-dihydroporphyrin-5-sulfonamide is sourced from PubChem (CID 162622562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).