(3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol

C19H21FN4O2S — CID 50956665

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol
SMILESCn1cnnc1Sc1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)o1
InChIInChI=1S/C19H21FN4O2S/c1-23-12-21-22-19(23)27-18-7-6-15(26-18)10-24-9-8-16(17(25)11-24)13-2-4-14(20)5-3-13/h2-7,12,16-17,25H,8-11H2,1H3/t16-,17+/m0/s1
InChIKeyFNICWFUCOASJCB-DLBZAZTESA-N
MW388.47 g/mol
LogP3.05
Rot. Bonds5

About (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol (PubChem CID 50956665) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol
PubChem CID50956665
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol
SMILESCn1cnnc1Sc1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)o1
InChIInChI=1S/C19H21FN4O2S/c1-23-12-21-22-19(23)27-18-7-6-15(26-18)10-24-9-8-16(17(25)11-24)13-2-4-14(20)5-3-13/h2-7,12,16-17,25H,8-11H2,1H3/t16-,17+/m0/s1
InChIKeyFNICWFUCOASJCB-DLBZAZTESA-N
XLogP3.05
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol (CID 50956665) is (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol is Cn1cnnc1Sc1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)o1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol?
The InChIKey is FNICWFUCOASJCB-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-23-12-21-22-19(23)27-18-7-6-15(26-18)10-24-9-8-16(17(25)11-24)13-2-4-14(20)5-3-13/h2-7,12,16-17,25H,8-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol has a molecular weight of 388.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 50956665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).