(6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride

C24H32ClFN2O3S — CID 170991694

IUPAC(6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride
SMILESC[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)C1(S(C)(=O)=O)C=CC(c2ccccc2)=CC1F.Cl
InChIInChI=1S/C24H31FN2O3S.ClH/c1-18-8-6-14-26(18)17-21-11-7-15-27(21)23(28)24(31(2,29)30)13-12-20(16-22(24)25)19-9-4-3-5-10-19;/h3-5,9-10,12-13,16,18,21-22H,6-8,11,14-15,17H2,1-2H3;1H/t18-,21+,22?,24?;/m1./s1
InChIKeyUJHRFVSWYMEVNY-FDFXYTGRSA-N
MW483.05 g/mol
LogP3.66
Rot. Bonds5

About (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride

(6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 170991694) has the molecular formula C24H32ClFN2O3S and a molecular weight of 483.05 g/mol. Its IUPAC name is (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID170991694
Molecular FormulaC24H32ClFN2O3S
Molecular Weight483.05 g/mol
Exact Mass482.18
IUPAC Name(6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride
SMILESC[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)C1(S(C)(=O)=O)C=CC(c2ccccc2)=CC1F.Cl
InChIInChI=1S/C24H31FN2O3S.ClH/c1-18-8-6-14-26(18)17-21-11-7-15-27(21)23(28)24(31(2,29)30)13-12-20(16-22(24)25)19-9-4-3-5-10-19;/h3-5,9-10,12-13,16,18,21-22H,6-8,11,14-15,17H2,1-2H3;1H/t18-,21+,22?,24?;/m1./s1
InChIKeyUJHRFVSWYMEVNY-FDFXYTGRSA-N
XLogP3.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.05
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride (CID 170991694) is (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride is C[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)C1(S(C)(=O)=O)C=CC(c2ccccc2)=CC1F.Cl.
What is the InChIKey of (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is UJHRFVSWYMEVNY-FDFXYTGRSA-N. The full InChI is InChI=1S/C24H31FN2O3S.ClH/c1-18-8-6-14-26(18)17-21-11-7-15-27(21)23(28)24(31(2,29)30)13-12-20(16-22(24)25)19-9-4-3-5-10-19;/h3-5,9-10,12-13,16,18,21-22H,6-8,11,14-15,17H2,1-2H3;1H/t18-,21+,22?,24?;/m1./s1.
What are the key properties of (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride?
(6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 483.05 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-methylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 170991694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).