4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane

C24H23F4N5S — CID 163562723

IUPAC4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
SMILESC[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCC(F)(F)F)n1)c1ccccc1.S
InChIInChI=1S/C24H21F4N5.H2S/c1-16(17-5-3-2-4-6-17)31-23-29-13-11-20(32-23)22-21(18-7-9-19(25)10-8-18)30-15-33(22)14-12-24(26,27)28;/h2-11,13,15-16H,12,14H2,1H3,(H,29,31,32);1H2/t16-;/m0./s1
InChIKeyFSPYVVRCBZMQHS-NTISSMGPSA-N
MW489.54 g/mol
LogP6.38
Rot. Bonds7

About 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane

4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane (PubChem CID 163562723) has the molecular formula C24H23F4N5S and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
PubChem CID163562723
Molecular FormulaC24H23F4N5S
Molecular Weight489.54 g/mol
Exact Mass489.16
IUPAC Name4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
SMILESC[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCC(F)(F)F)n1)c1ccccc1.S
InChIInChI=1S/C24H21F4N5.H2S/c1-16(17-5-3-2-4-6-17)31-23-29-13-11-20(32-23)22-21(18-7-9-19(25)10-8-18)30-15-33(22)14-12-24(26,27)28;/h2-11,13,15-16H,12,14H2,1H3,(H,29,31,32);1H2/t16-;/m0./s1
InChIKeyFSPYVVRCBZMQHS-NTISSMGPSA-N
XLogP6.38
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 162424582
N-[(1R)-1-cyclohexylethyl]-4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]pyrimidin-2-amine
CID 162424573
4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide
CID 44568361
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
4-[4-(4-fluorophenyl)-2-pyridin-4-yl-1,3-oxazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18515969
4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22675213
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486148
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 95561128
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486140
4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 58824370
4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 23133387

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane (CID 163562723) is 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane is C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCC(F)(F)F)n1)c1ccccc1.S.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane?
The InChIKey is FSPYVVRCBZMQHS-NTISSMGPSA-N. The full InChI is InChI=1S/C24H21F4N5.H2S/c1-16(17-5-3-2-4-6-17)31-23-29-13-11-20(32-23)22-21(18-7-9-19(25)10-8-18)30-15-33(22)14-12-24(26,27)28;/h2-11,13,15-16H,12,14H2,1H3,(H,29,31,32);1H2/t16-;/m0./s1.
What are the key properties of 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane?
4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane has a molecular weight of 489.54 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane is sourced from PubChem (CID 163562723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).