(3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C21H28F2N4O2S — CID 90405706

IUPAC(3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCC3CCC(F)(F)CC3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H28F2N4O2S/c1-26-14-20(25-15-26)30(28,29)27-12-18(17-5-3-2-4-6-17)19(13-27)24-11-16-7-9-21(22,23)10-8-16/h2-6,14-16,18-19,24H,7-13H2,1H3/t18-,19+/m1/s1
InChIKeyPQCHTADTGDLUKF-MOPGFXCFSA-N
MW438.54 g/mol
LogP2.99
Rot. Bonds6

About (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405706) has the molecular formula C21H28F2N4O2S and a molecular weight of 438.54 g/mol. Its IUPAC name is (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405706
Molecular FormulaC21H28F2N4O2S
Molecular Weight438.54 g/mol
Exact Mass438.19
IUPAC Name(3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCC3CCC(F)(F)CC3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H28F2N4O2S/c1-26-14-20(25-15-26)30(28,29)27-12-18(17-5-3-2-4-6-17)19(13-27)24-11-16-7-9-21(22,23)10-8-16/h2-6,14-16,18-19,24H,7-13H2,1H3/t18-,19+/m1/s1
InChIKeyPQCHTADTGDLUKF-MOPGFXCFSA-N
XLogP2.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405706) is (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCC3CCC(F)(F)CC3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is PQCHTADTGDLUKF-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H28F2N4O2S/c1-26-14-20(25-15-26)30(28,29)27-12-18(17-5-3-2-4-6-17)19(13-27)24-11-16-7-9-21(22,23)10-8-16/h2-6,14-16,18-19,24H,7-13H2,1H3/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 438.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).