4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid

C35H38F3N3O3 — CID 90654444

IUPAC4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1[C@@H]1C[C@H](N2CCOCC2)CC[C@H]1c1cc(C(c2ccccc2)c2ccccc2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37N3O.C2HF3O2/c1-24-10-8-9-15-28(24)30-22-27(36-18-20-37-21-19-36)16-17-29(30)31-23-32(35-34-31)33(25-11-4-2-5-12-25)26-13-6-3-7-14-26;3-2(4,5)1(6)7/h2-15,23,27,29-30,33H,16-22H2,1H3,(H,34,35);(H,6,7)/t27-,29-,30+;/m1./s1
InChIKeyRAIBDHWVZSEEBV-RWOWXDFFSA-N
MW605.70 g/mol
LogP7.28
Rot. Bonds6

About 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid

4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 90654444) has the molecular formula C35H38F3N3O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID90654444
Molecular FormulaC35H38F3N3O3
Molecular Weight605.70 g/mol
Exact Mass605.29
IUPAC Name4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1[C@@H]1C[C@H](N2CCOCC2)CC[C@H]1c1cc(C(c2ccccc2)c2ccccc2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37N3O.C2HF3O2/c1-24-10-8-9-15-28(24)30-22-27(36-18-20-37-21-19-36)16-17-29(30)31-23-32(35-34-31)33(25-11-4-2-5-12-25)26-13-6-3-7-14-26;3-2(4,5)1(6)7/h2-15,23,27,29-30,33H,16-22H2,1H3,(H,34,35);(H,6,7)/t27-,29-,30+;/m1./s1
InChIKeyRAIBDHWVZSEEBV-RWOWXDFFSA-N
XLogP7.28
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid (CID 90654444) is 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid is Cc1ccccc1[C@@H]1C[C@H](N2CCOCC2)CC[C@H]1c1cc(C(c2ccccc2)c2ccccc2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is RAIBDHWVZSEEBV-RWOWXDFFSA-N. The full InChI is InChI=1S/C33H37N3O.C2HF3O2/c1-24-10-8-9-15-28(24)30-22-27(36-18-20-37-21-19-36)16-17-29(30)31-23-32(35-34-31)33(25-11-4-2-5-12-25)26-13-6-3-7-14-26;3-2(4,5)1(6)7/h2-15,23,27,29-30,33H,16-22H2,1H3,(H,34,35);(H,6,7)/t27-,29-,30+;/m1./s1.
What are the key properties of 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 605.70 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R,4R)-4-(3-benzhydryl-1H-pyrazol-5-yl)-3-(2-methylphenyl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90654444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).