[(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate

C21H20ClF6N3O2 — CID 90136093

IUPAC[(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)O[C@@H](CN1CCCC(c2ccc(C(F)(F)F)nc2)C1)C(F)(F)F
InChIInChI=1S/C21H20ClF6N3O2/c22-15-4-6-16(7-5-15)30-19(32)33-18(21(26,27)28)12-31-9-1-2-14(11-31)13-3-8-17(29-10-13)20(23,24)25/h3-8,10,14,18H,1-2,9,11-12H2,(H,30,32)/t14?,18-/m0/s1
InChIKeyGIJYSURAMZIWCB-IBYPIGCZSA-N
MW495.85 g/mol
LogP6.11
Rot. Bonds5

About [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate

[(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate (PubChem CID 90136093) has the molecular formula C21H20ClF6N3O2 and a molecular weight of 495.85 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
PubChem CID90136093
Molecular FormulaC21H20ClF6N3O2
Molecular Weight495.85 g/mol
Exact Mass495.11
IUPAC Name[(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)O[C@@H](CN1CCCC(c2ccc(C(F)(F)F)nc2)C1)C(F)(F)F
InChIInChI=1S/C21H20ClF6N3O2/c22-15-4-6-16(7-5-15)30-19(32)33-18(21(26,27)28)12-31-9-1-2-14(11-31)13-3-8-17(29-10-13)20(23,24)25/h3-8,10,14,18H,1-2,9,11-12H2,(H,30,32)/t14?,18-/m0/s1
InChIKeyGIJYSURAMZIWCB-IBYPIGCZSA-N
XLogP6.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate (CID 90136093) is [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)O[C@@H](CN1CCCC(c2ccc(C(F)(F)F)nc2)C1)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is GIJYSURAMZIWCB-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H20ClF6N3O2/c22-15-4-6-16(7-5-15)30-19(32)33-18(21(26,27)28)12-31-9-1-2-14(11-31)13-3-8-17(29-10-13)20(23,24)25/h3-8,10,14,18H,1-2,9,11-12H2,(H,30,32)/t14?,18-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
[(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 495.85 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 90136093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).