(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H17F5N2O3 — CID 122015779

IUPAC(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H17F5N2O3/c18-8-4-10-9(13(19)5-8)2-1-3-14(10)23-16(27)24-6-11(15(25)26)12(7-24)17(20,21)22/h4-5,11-12,14H,1-3,6-7H2,(H,23,27)(H,25,26)/t11-,12-,14-/m1/s1
InChIKeyIEFCVUDJHDWREC-YRGRVCCFSA-N
MW392.32 g/mol
LogP3.25
Rot. Bonds2

About (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122015779) has the molecular formula C17H17F5N2O3 and a molecular weight of 392.32 g/mol. Its IUPAC name is (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122015779
Molecular FormulaC17H17F5N2O3
Molecular Weight392.32 g/mol
Exact Mass392.12
IUPAC Name(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H17F5N2O3/c18-8-4-10-9(13(19)5-8)2-1-3-14(10)23-16(27)24-6-11(15(25)26)12(7-24)17(20,21)22/h4-5,11-12,14H,1-3,6-7H2,(H,23,27)(H,25,26)/t11-,12-,14-/m1/s1
InChIKeyIEFCVUDJHDWREC-YRGRVCCFSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122015779) is (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IEFCVUDJHDWREC-YRGRVCCFSA-N. The full InChI is InChI=1S/C17H17F5N2O3/c18-8-4-10-9(13(19)5-8)2-1-3-14(10)23-16(27)24-6-11(15(25)26)12(7-24)17(20,21)22/h4-5,11-12,14H,1-3,6-7H2,(H,23,27)(H,25,26)/t11-,12-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 392.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).