(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine

C21H22F3N5O2S — CID 90404971

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3ccc(C(F)(F)F)cn3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-28-13-20(27-14-28)32(30,31)29-11-18(15-5-3-2-4-6-15)19(12-29)26-10-17-8-7-16(9-25-17)21(22,23)24/h2-9,13-14,18-19,26H,10-12H2,1H3/t18-,19+/m1/s1
InChIKeyZTTFVQKEBLUBEC-MOPGFXCFSA-N
MW465.50 g/mol
LogP2.78
Rot. Bonds6

About (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine (PubChem CID 90404971) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine
PubChem CID90404971
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3ccc(C(F)(F)F)cn3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-28-13-20(27-14-28)32(30,31)29-11-18(15-5-3-2-4-6-15)19(12-29)26-10-17-8-7-16(9-25-17)21(22,23)24/h2-9,13-14,18-19,26H,10-12H2,1H3/t18-,19+/m1/s1
InChIKeyZTTFVQKEBLUBEC-MOPGFXCFSA-N
XLogP2.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine (CID 90404971) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3ccc(C(F)(F)F)cn3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine?
The InChIKey is ZTTFVQKEBLUBEC-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-28-13-20(27-14-28)32(30,31)29-11-18(15-5-3-2-4-6-15)19(12-29)26-10-17-8-7-16(9-25-17)21(22,23)24/h2-9,13-14,18-19,26H,10-12H2,1H3/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine has a molecular weight of 465.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).