[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid

C22H19ClF6N2O3 — CID 18391086

IUPAC[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H19ClF6N2O3/c23-16-3-1-12(2-4-16)7-18-11-17(30-20(33)34)5-6-31(18)19(32)13-8-14(21(24,25)26)10-15(9-13)22(27,28)29/h1-4,8-10,17-18,30H,5-7,11H2,(H,33,34)/t17-,18+/m0/s1
InChIKeyDOURUHWVMLGTOA-ZWKOTPCHSA-N
MW508.85 g/mol
LogP5.86
Rot. Bonds4

About [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid

[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 18391086) has the molecular formula C22H19ClF6N2O3 and a molecular weight of 508.85 g/mol. Its IUPAC name is [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid
PubChem CID18391086
Molecular FormulaC22H19ClF6N2O3
Molecular Weight508.85 g/mol
Exact Mass508.10
IUPAC Name[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H19ClF6N2O3/c23-16-3-1-12(2-4-16)7-18-11-17(30-20(33)34)5-6-31(18)19(32)13-8-14(21(24,25)26)10-15(9-13)22(27,28)29/h1-4,8-10,17-18,30H,5-7,11H2,(H,33,34)/t17-,18+/m0/s1
InChIKeyDOURUHWVMLGTOA-ZWKOTPCHSA-N
XLogP5.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid (CID 18391086) is [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid is O=C(O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is DOURUHWVMLGTOA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H19ClF6N2O3/c23-16-3-1-12(2-4-16)7-18-11-17(30-20(33)34)5-6-31(18)19(32)13-8-14(21(24,25)26)10-15(9-13)22(27,28)29/h1-4,8-10,17-18,30H,5-7,11H2,(H,33,34)/t17-,18+/m0/s1.
What are the key properties of [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid?
[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 508.85 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 18391086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).