N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C21H22F3N5O2 — CID 168893867

IUPACN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1OC1COC1
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)15-9-25-20(29-19(15)31-14-10-30-11-14)26-13-5-3-4-12(8-13)18-27-16-6-1-2-7-17(16)28-18/h1-2,6-7,9,12-14H,3-5,8,10-11H2,(H,27,28)(H,25,26,29)/t12-,13+/m0/s1
InChIKeyGQJGQVORNLRHIQ-QWHCGFSZSA-N
MW433.43 g/mol
LogP4.29
Rot. Bonds5

About N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168893867) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168893867
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1OC1COC1
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)15-9-25-20(29-19(15)31-14-10-30-11-14)26-13-5-3-4-12(8-13)18-27-16-6-1-2-7-17(16)28-18/h1-2,6-7,9,12-14H,3-5,8,10-11H2,(H,27,28)(H,25,26,29)/t12-,13+/m0/s1
InChIKeyGQJGQVORNLRHIQ-QWHCGFSZSA-N
XLogP4.29
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168893867) is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1OC1COC1.
What is the InChIKey of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is GQJGQVORNLRHIQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)15-9-25-20(29-19(15)31-14-10-30-11-14)26-13-5-3-4-12(8-13)18-27-16-6-1-2-7-17(16)28-18/h1-2,6-7,9,12-14H,3-5,8,10-11H2,(H,27,28)(H,25,26,29)/t12-,13+/m0/s1.
What are the key properties of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 433.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168893867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).