3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide

C14H17F3N2O3 — CID 111443082

IUPAC3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(OCC(F)(F)F)c1)N1CCC(CO)C1
InChIInChI=1S/C14H17F3N2O3/c15-14(16,17)9-22-12-3-1-2-11(6-12)18-13(21)19-5-4-10(7-19)8-20/h1-3,6,10,20H,4-5,7-9H2,(H,18,21)
InChIKeyCKIMKIUQQKMQDL-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.47
Rot. Bonds4

About 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide (PubChem CID 111443082) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
PubChem CID111443082
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(OCC(F)(F)F)c1)N1CCC(CO)C1
InChIInChI=1S/C14H17F3N2O3/c15-14(16,17)9-22-12-3-1-2-11(6-12)18-13(21)19-5-4-10(7-19)8-20/h1-3,6,10,20H,4-5,7-9H2,(H,18,21)
InChIKeyCKIMKIUQQKMQDL-UHFFFAOYSA-N
XLogP2.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443095
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111475142
4-(hydroxymethyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]piperidine-1-carboxamide
CID 51118830
(3S)-3-(methoxymethyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxamide
CID 95768258
1-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122075150
1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 146134415
1-[[3-(2-fluoroethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086770
3-(hydroxymethyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 111443078
(3R,4S)-4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 97261232
4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 75449592

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide (CID 111443082) is 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(OCC(F)(F)F)c1)N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is CKIMKIUQQKMQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c15-14(16,17)9-22-12-3-1-2-11(6-12)18-13(21)19-5-4-10(7-19)8-20/h1-3,6,10,20H,4-5,7-9H2,(H,18,21).
What are the key properties of 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 318.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).