N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide

C18H23F3N2O3 — CID 97012164

IUPACN-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1)C1CCOCC1
InChIInChI=1S/C18H23F3N2O3/c19-18(20,21)26-16-3-1-15(2-4-16)23-8-5-13(12-23)11-22-17(24)14-6-9-25-10-7-14/h1-4,13-14H,5-12H2,(H,22,24)/t13-/m0/s1
InChIKeySDPKPHXXXIDMNV-ZDUSSCGKSA-N
MW372.39 g/mol
LogP2.95
Rot. Bonds5

About N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide

N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide (PubChem CID 97012164) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
PubChem CID97012164
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC NameN-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1)C1CCOCC1
InChIInChI=1S/C18H23F3N2O3/c19-18(20,21)26-16-3-1-15(2-4-16)23-8-5-13(12-23)11-22-17(24)14-6-9-25-10-7-14/h1-4,13-14H,5-12H2,(H,22,24)/t13-/m0/s1
InChIKeySDPKPHXXXIDMNV-ZDUSSCGKSA-N
XLogP2.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594
1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 129370496
2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide
CID 166192634
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 126805596
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55833151
N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]oxane-4-carboxamide
CID 99827639
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110640583
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 121107711
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414375
1-(1-methyl-6-oxopyridazin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 91909571

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide (CID 97012164) is N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide is O=C(NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1)C1CCOCC1.
What is the InChIKey of N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is SDPKPHXXXIDMNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c19-18(20,21)26-16-3-1-15(2-4-16)23-8-5-13(12-23)11-22-17(24)14-6-9-25-10-7-14/h1-4,13-14H,5-12H2,(H,22,24)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 372.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 97012164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).