(3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C14H17F3N2O2 — CID 120931252

IUPAC(3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(CO)c1)[C@@H]1CNC[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-7-18-6-11(12)13(21)19-5-9-2-1-3-10(4-9)8-20/h1-4,11-12,18,20H,5-8H2,(H,19,21)/t11-,12-/m1/s1
InChIKeyNMHLDMVGYVXKFH-VXGBXAGGSA-N
MW302.30 g/mol
LogP1.19
Rot. Bonds4

About (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120931252) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120931252
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name(3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(CO)c1)[C@@H]1CNC[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-7-18-6-11(12)13(21)19-5-9-2-1-3-10(4-9)8-20/h1-4,11-12,18,20H,5-8H2,(H,19,21)/t11-,12-/m1/s1
InChIKeyNMHLDMVGYVXKFH-VXGBXAGGSA-N
XLogP1.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120931252) is (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(NCc1cccc(CO)c1)[C@@H]1CNC[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is NMHLDMVGYVXKFH-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)12-7-18-6-11(12)13(21)19-5-9-2-1-3-10(4-9)8-20/h1-4,11-12,18,20H,5-8H2,(H,19,21)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 302.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120931252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).