N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C22H23F3N2O3S — CID 90406253

IUPACN-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CN(S(=O)(=O)CC2CC2)C[C@H]1c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O3S/c23-22(24,25)18-10-8-17(9-11-18)21(28)26-20-13-27(31(29,30)14-15-6-7-15)12-19(20)16-4-2-1-3-5-16/h1-5,8-11,15,19-20H,6-7,12-14H2,(H,26,28)/t19-,20+/m0/s1
InChIKeyGTARQAXJLMFLNZ-VQTJNVASSA-N
MW452.50 g/mol
LogP3.64
Rot. Bonds6

About N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 90406253) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID90406253
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC NameN-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CN(S(=O)(=O)CC2CC2)C[C@H]1c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O3S/c23-22(24,25)18-10-8-17(9-11-18)21(28)26-20-13-27(31(29,30)14-15-6-7-15)12-19(20)16-4-2-1-3-5-16/h1-5,8-11,15,19-20H,6-7,12-14H2,(H,26,28)/t19-,20+/m0/s1
InChIKeyGTARQAXJLMFLNZ-VQTJNVASSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 90406253) is N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is O=C(N[C@@H]1CN(S(=O)(=O)CC2CC2)C[C@H]1c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is GTARQAXJLMFLNZ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c23-22(24,25)18-10-8-17(9-11-18)21(28)26-20-13-27(31(29,30)14-15-6-7-15)12-19(20)16-4-2-1-3-5-16/h1-5,8-11,15,19-20H,6-7,12-14H2,(H,26,28)/t19-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 452.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90406253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).