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

C22H21F3N4O3S — CID 90404825

IUPACN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H21F3N4O3S/c1-28-13-20(26-14-28)33(31,32)29-11-18(15-5-3-2-4-6-15)19(12-29)27-21(30)16-7-9-17(10-8-16)22(23,24)25/h2-10,13-14,18-19H,11-12H2,1H3,(H,27,30)/t18-,19+/m0/s1
InChIKeyNMAIPTGHWIXUGU-RBUKOAKNSA-N
MW478.50 g/mol
LogP3.03
Rot. Bonds5

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

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 90404825) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID90404825
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H21F3N4O3S/c1-28-13-20(26-14-28)33(31,32)29-11-18(15-5-3-2-4-6-15)19(12-29)27-21(30)16-7-9-17(10-8-16)22(23,24)25/h2-10,13-14,18-19H,11-12H2,1H3,(H,27,30)/t18-,19+/m0/s1
InChIKeyNMAIPTGHWIXUGU-RBUKOAKNSA-N
XLogP3.03
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 90404825) is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is NMAIPTGHWIXUGU-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-28-13-20(26-14-28)33(31,32)29-11-18(15-5-3-2-4-6-15)19(12-29)27-21(30)16-7-9-17(10-8-16)22(23,24)25/h2-10,13-14,18-19H,11-12H2,1H3,(H,27,30)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 478.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90404825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).