1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide

C27H19ClF9N3O3 — CID 71682660

IUPAC1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Oc2nccc(C(F)(F)F)c2Cl)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H19ClF9N3O3/c28-21-20(27(35,36)37)6-7-38-23(21)43-19-5-1-4-18(12-19)39-22(41)14-3-2-8-40(13-14)24(42)15-9-16(25(29,30)31)11-17(10-15)26(32,33)34/h1,4-7,9-12,14H,2-3,8,13H2,(H,39,41)
InChIKeyHDWQAFMWZBIDIW-UHFFFAOYSA-N
MW639.90 g/mol
LogP8.07
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide

1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide (PubChem CID 71682660) has the molecular formula C27H19ClF9N3O3 and a molecular weight of 639.90 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide
PubChem CID71682660
Molecular FormulaC27H19ClF9N3O3
Molecular Weight639.90 g/mol
Exact Mass639.10
IUPAC Name1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Oc2nccc(C(F)(F)F)c2Cl)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H19ClF9N3O3/c28-21-20(27(35,36)37)6-7-38-23(21)43-19-5-1-4-18(12-19)39-22(41)14-3-2-8-40(13-14)24(42)15-9-16(25(29,30)31)11-17(10-15)26(32,33)34/h1,4-7,9-12,14H,2-3,8,13H2,(H,39,41)
InChIKeyHDWQAFMWZBIDIW-UHFFFAOYSA-N
XLogP8.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.90
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide (CID 71682660) is 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(Oc2nccc(C(F)(F)F)c2Cl)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide?
The InChIKey is HDWQAFMWZBIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF9N3O3/c28-21-20(27(35,36)37)6-7-38-23(21)43-19-5-1-4-18(12-19)39-22(41)14-3-2-8-40(13-14)24(42)15-9-16(25(29,30)31)11-17(10-15)26(32,33)34/h1,4-7,9-12,14H,2-3,8,13H2,(H,39,41).
What are the key properties of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide?
1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide has a molecular weight of 639.90 g/mol, XLogP of 8.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-[[3-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 71682660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).