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

C27H39F3N2O3 — CID 11720217

IUPAC[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C27H39F3N2O3/c1-18(2)25(9-7-22(16-25)31-23-8-14-35-17-19(23)3)24(33)32-12-10-26(34,11-13-32)20-5-4-6-21(15-20)27(28,29)30/h4-6,15,18-19,22-23,31,34H,7-14,16-17H2,1-3H3/t19?,22-,23?,25+/m1/s1
InChIKeyUHTORGCVWUDWRC-HRTJEHPTSA-N
MW496.61 g/mol
LogP4.72
Rot. Bonds5

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

[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone (PubChem CID 11720217) has the molecular formula C27H39F3N2O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone
PubChem CID11720217
Molecular FormulaC27H39F3N2O3
Molecular Weight496.61 g/mol
Exact Mass496.29
IUPAC Name[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C27H39F3N2O3/c1-18(2)25(9-7-22(16-25)31-23-8-14-35-17-19(23)3)24(33)32-12-10-26(34,11-13-32)20-5-4-6-21(15-20)27(28,29)30/h4-6,15,18-19,22-23,31,34H,7-14,16-17H2,1-3H3/t19?,22-,23?,25+/m1/s1
InChIKeyUHTORGCVWUDWRC-HRTJEHPTSA-N
XLogP4.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone (CID 11720217) is [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone is CC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1.
What is the InChIKey of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is UHTORGCVWUDWRC-HRTJEHPTSA-N. The full InChI is InChI=1S/C27H39F3N2O3/c1-18(2)25(9-7-22(16-25)31-23-8-14-35-17-19(23)3)24(33)32-12-10-26(34,11-13-32)20-5-4-6-21(15-20)27(28,29)30/h4-6,15,18-19,22-23,31,34H,7-14,16-17H2,1-3H3/t19?,22-,23?,25+/m1/s1.
What are the key properties of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone?
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 496.61 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 11720217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).