cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide

C30H36F5N3O2 — CID 59050027

IUPACcis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC(C)(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C30H36F5N3O2/c1-19(39)37-28(2,3)29(27(40)36-18-20-14-23(30(33,34)35)16-25(32)15-20)11-8-26(17-29)38-12-9-22(10-13-38)21-4-6-24(31)7-5-21/h4-7,14-16,22,26H,8-13,17-18H2,1-3H3,(H,36,40)(H,37,39)/t26-,29-/m1/s1
InChIKeyPPYTXXMVXHPKDG-GGXMVOPNSA-N
MW565.63 g/mol
LogP5.93
Rot. Bonds7

About cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide

cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 59050027) has the molecular formula C30H36F5N3O2 and a molecular weight of 565.63 g/mol. Its IUPAC name is cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
PubChem CID59050027
Molecular FormulaC30H36F5N3O2
Molecular Weight565.63 g/mol
Exact Mass565.27
IUPAC Namecis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC(C)(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C30H36F5N3O2/c1-19(39)37-28(2,3)29(27(40)36-18-20-14-23(30(33,34)35)16-25(32)15-20)11-8-26(17-29)38-12-9-22(10-13-38)21-4-6-24(31)7-5-21/h4-7,14-16,22,26H,8-13,17-18H2,1-3H3,(H,36,40)(H,37,39)/t26-,29-/m1/s1
InChIKeyPPYTXXMVXHPKDG-GGXMVOPNSA-N
XLogP5.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide (CID 59050027) is cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide is CC(=O)NC(C)(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide?
The InChIKey is PPYTXXMVXHPKDG-GGXMVOPNSA-N. The full InChI is InChI=1S/C30H36F5N3O2/c1-19(39)37-28(2,3)29(27(40)36-18-20-14-23(30(33,34)35)16-25(32)15-20)11-8-26(17-29)38-12-9-22(10-13-38)21-4-6-24(31)7-5-21/h4-7,14-16,22,26H,8-13,17-18H2,1-3H3,(H,36,40)(H,37,39)/t26-,29-/m1/s1.
What are the key properties of cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide?
cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 59050027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).