(3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C16H19F3N2O3 — CID 120949489

IUPAC(3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)CCOCc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)13-9-21(8-12(13)15(20)23)14(22)6-7-24-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,20,23)/t12-,13-/m1/s1
InChIKeyYJPQNSSHNRJOCK-CHWSQXEVSA-N
MW344.33 g/mol
LogP1.72
Rot. Bonds6

About (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120949489) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120949489
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name(3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)CCOCc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)13-9-21(8-12(13)15(20)23)14(22)6-7-24-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,20,23)/t12-,13-/m1/s1
InChIKeyYJPQNSSHNRJOCK-CHWSQXEVSA-N
XLogP1.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120949489) is (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(C(=O)CCOCc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is YJPQNSSHNRJOCK-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)13-9-21(8-12(13)15(20)23)14(22)6-7-24-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,20,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 344.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-phenylmethoxypropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120949489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).