methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate

C19H18F3N3O3 — CID 99874766

IUPACmethyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C19H18F3N3O3/c1-28-18(27)13-4-2-12(3-5-13)17(26)24-15-8-9-25(11-15)16-7-6-14(10-23-16)19(20,21)22/h2-7,10,15H,8-9,11H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeySHIHCTLXCBNEPL-HNNXBMFYSA-N
MW393.37 g/mol
LogP2.90
Rot. Bonds4

About methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate

methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate (PubChem CID 99874766) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate
PubChem CID99874766
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Namemethyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C19H18F3N3O3/c1-28-18(27)13-4-2-12(3-5-13)17(26)24-15-8-9-25(11-15)16-7-6-14(10-23-16)19(20,21)22/h2-7,10,15H,8-9,11H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeySHIHCTLXCBNEPL-HNNXBMFYSA-N
XLogP2.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate (CID 99874766) is methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1.
What is the InChIKey of methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate?
The InChIKey is SHIHCTLXCBNEPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-28-18(27)13-4-2-12(3-5-13)17(26)24-15-8-9-25(11-15)16-7-6-14(10-23-16)19(20,21)22/h2-7,10,15H,8-9,11H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate?
methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate has a molecular weight of 393.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 99874766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).