(2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide

C21H24F3N2O+ — CID 170519071

IUPAC(2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide
SMILESCC(C)c1c(F)cc([C@@H](NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)c2ccccc2)cc1F
InChIInChI=1S/C21H23F3N2O/c1-12(2)19-16(23)8-14(9-17(19)24)20(13-6-4-3-5-7-13)26-21(27)18-10-15(22)11-25-18/h3-9,12,15,18,20,25H,10-11H2,1-2H3,(H,26,27)/p+1/t15-,18+,20+/m1/s1
InChIKeyWYEOLXOTLYGYGN-BPAFIMBUSA-O
MW377.43 g/mol
LogP2.97
Rot. Bonds5

About (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide

(2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide (PubChem CID 170519071) has the molecular formula C21H24F3N2O+ and a molecular weight of 377.43 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide
PubChem CID170519071
Molecular FormulaC21H24F3N2O+
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name(2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide
SMILESCC(C)c1c(F)cc([C@@H](NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)c2ccccc2)cc1F
InChIInChI=1S/C21H23F3N2O/c1-12(2)19-16(23)8-14(9-17(19)24)20(13-6-4-3-5-7-13)26-21(27)18-10-15(22)11-25-18/h3-9,12,15,18,20,25H,10-11H2,1-2H3,(H,26,27)/p+1/t15-,18+,20+/m1/s1
InChIKeyWYEOLXOTLYGYGN-BPAFIMBUSA-O
XLogP2.97
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide (CID 170519071) is (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide is CC(C)c1c(F)cc([C@@H](NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide?
The InChIKey is WYEOLXOTLYGYGN-BPAFIMBUSA-O. The full InChI is InChI=1S/C21H23F3N2O/c1-12(2)19-16(23)8-14(9-17(19)24)20(13-6-4-3-5-7-13)26-21(27)18-10-15(22)11-25-18/h3-9,12,15,18,20,25H,10-11H2,1-2H3,(H,26,27)/p+1/t15-,18+,20+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide?
(2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide has a molecular weight of 377.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoropyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 170519071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).