(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C18H17ClF3NO3 — CID 120949274

IUPAC(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(C(=O)Cc2ccc3ccccc3c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H16F3NO3.ClH/c19-18(20,21)15-10-22(9-14(15)17(24)25)16(23)8-11-5-6-12-3-1-2-4-13(12)7-11;/h1-7,14-15H,8-10H2,(H,24,25);1H/t14-,15-;/m1./s1
InChIKeyMCJXJSYSOLMNCZ-CTHHTMFSSA-N
MW387.79 g/mol
LogP3.53
Rot. Bonds3

About (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120949274) has the molecular formula C18H17ClF3NO3 and a molecular weight of 387.79 g/mol. Its IUPAC name is (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120949274
Molecular FormulaC18H17ClF3NO3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Name(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(C(=O)Cc2ccc3ccccc3c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H16F3NO3.ClH/c19-18(20,21)15-10-22(9-14(15)17(24)25)16(23)8-11-5-6-12-3-1-2-4-13(12)7-11;/h1-7,14-15H,8-10H2,(H,24,25);1H/t14-,15-;/m1./s1
InChIKeyMCJXJSYSOLMNCZ-CTHHTMFSSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949149
(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950216
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951779
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000
(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951720
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
1-(4-acetylpiperazin-1-yl)-2-naphthalen-2-ylethanone
CID 51161828
(3S,4S)-1-[2-(2-ethylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951270
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951516
1-(4-amino-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 79873716

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120949274) is (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN(C(=O)Cc2ccc3ccccc3c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is MCJXJSYSOLMNCZ-CTHHTMFSSA-N. The full InChI is InChI=1S/C18H16F3NO3.ClH/c19-18(20,21)15-10-22(9-14(15)17(24)25)16(23)8-11-5-6-12-3-1-2-4-13(12)7-11;/h1-7,14-15H,8-10H2,(H,24,25);1H/t14-,15-;/m1./s1.
What are the key properties of (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 387.79 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120949274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).