(3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine

C18H19ClF5N3O2 — CID 97341312

IUPAC(3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCOc1cc(CN2CCC[C@@H](n3nccc3C(F)(F)F)C2)cc(Cl)c1OC(F)F
InChIInChI=1S/C18H19ClF5N3O2/c1-28-14-8-11(7-13(19)16(14)29-17(20)21)9-26-6-2-3-12(10-26)27-15(4-5-25-27)18(22,23)24/h4-5,7-8,12,17H,2-3,6,9-10H2,1H3/t12-/m1/s1
InChIKeyLQFBDWBMRAXMPJ-GFCCVEGCSA-N
MW439.81 g/mol
LogP5.00
Rot. Bonds6

About (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine

(3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine (PubChem CID 97341312) has the molecular formula C18H19ClF5N3O2 and a molecular weight of 439.81 g/mol. Its IUPAC name is (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Name(3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine
PubChem CID97341312
Molecular FormulaC18H19ClF5N3O2
Molecular Weight439.81 g/mol
Exact Mass439.11
IUPAC Name(3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESCOc1cc(CN2CCC[C@@H](n3nccc3C(F)(F)F)C2)cc(Cl)c1OC(F)F
InChIInChI=1S/C18H19ClF5N3O2/c1-28-14-8-11(7-13(19)16(14)29-17(20)21)9-26-6-2-3-12(10-26)27-15(4-5-25-27)18(22,23)24/h4-5,7-8,12,17H,2-3,6,9-10H2,1H3/t12-/m1/s1
InChIKeyLQFBDWBMRAXMPJ-GFCCVEGCSA-N
XLogP5.00
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.81
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(9aR)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97157855
(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol
CID 97347438
[7-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine
CID 167835590
2-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728608
2-chloro-4-[[3-(dimethylamino)piperidin-1-yl]methyl]-6-methoxyphenol
CID 82983112
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839933
2-[2-chloro-6-methoxy-4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 97159418
1-[[3-iodo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)piperidine
CID 176508075
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 30727989
(3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine
CID 97140770

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine?
The IUPAC name of (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine (CID 97341312) is (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine.
What is the SMILES notation for (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine?
The canonical SMILES for (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine is COc1cc(CN2CCC[C@@H](n3nccc3C(F)(F)F)C2)cc(Cl)c1OC(F)F.
What is the InChIKey of (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine?
The InChIKey is LQFBDWBMRAXMPJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19ClF5N3O2/c1-28-14-8-11(7-13(19)16(14)29-17(20)21)9-26-6-2-3-12(10-26)27-15(4-5-25-27)18(22,23)24/h4-5,7-8,12,17H,2-3,6,9-10H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine?
(3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine has a molecular weight of 439.81 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 97341312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).