[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C27H39F3N2O2 — CID 11562060

IUPAC[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C27H39F3N2O2/c1-18(2)26(11-7-23(16-26)31-24-10-14-34-17-19(24)3)25(33)32-12-8-20(9-13-32)21-5-4-6-22(15-21)27(28,29)30/h4-6,15,18-20,23-24,31H,7-14,16-17H2,1-3H3/t19?,23-,24?,26+/m1/s1
InChIKeyJOMSSZFOVVQTFR-LOIYPAPISA-N
MW480.62 g/mol
LogP5.62
Rot. Bonds5

About [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 11562060) has the molecular formula C27H39F3N2O2 and a molecular weight of 480.62 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID11562060
Molecular FormulaC27H39F3N2O2
Molecular Weight480.62 g/mol
Exact Mass480.30
IUPAC Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C27H39F3N2O2/c1-18(2)26(11-7-23(16-26)31-24-10-14-34-17-19(24)3)25(33)32-12-8-20(9-13-32)21-5-4-6-22(15-21)27(28,29)30/h4-6,15,18-20,23-24,31H,7-14,16-17H2,1-3H3/t19?,23-,24?,26+/m1/s1
InChIKeyJOMSSZFOVVQTFR-LOIYPAPISA-N
XLogP5.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 11562060) is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is JOMSSZFOVVQTFR-LOIYPAPISA-N. The full InChI is InChI=1S/C27H39F3N2O2/c1-18(2)26(11-7-23(16-26)31-24-10-14-34-17-19(24)3)25(33)32-12-8-20(9-13-32)21-5-4-6-22(15-21)27(28,29)30/h4-6,15,18-20,23-24,31H,7-14,16-17H2,1-3H3/t19?,23-,24?,26+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 480.62 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11562060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).