(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C17H14ClF3IN3O — CID 38917582

IUPAC(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1I)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H14ClF3IN3O/c18-12-2-3-14(22)13(9-12)16(26)25-7-5-24(6-8-25)15-4-1-11(10-23-15)17(19,20)21/h1-4,9-10H,5-8H2
InChIKeyNIYWPVUYAYPESS-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.32
Rot. Bonds2

About (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 38917582) has the molecular formula C17H14ClF3IN3O and a molecular weight of 495.67 g/mol. Its IUPAC name is (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID38917582
Molecular FormulaC17H14ClF3IN3O
Molecular Weight495.67 g/mol
Exact Mass494.98
IUPAC Name(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1I)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H14ClF3IN3O/c18-12-2-3-14(22)13(9-12)16(26)25-7-5-24(6-8-25)15-4-1-11(10-23-15)17(19,20)21/h1-4,9-10H,5-8H2
InChIKeyNIYWPVUYAYPESS-UHFFFAOYSA-N
XLogP4.32
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide
CID 90814065
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 16595998
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 47080233
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 38917582) is (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1cc(Cl)ccc1I)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is NIYWPVUYAYPESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3IN3O/c18-12-2-3-14(22)13(9-12)16(26)25-7-5-24(6-8-25)15-4-1-11(10-23-15)17(19,20)21/h1-4,9-10H,5-8H2.
What are the key properties of (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 495.67 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 38917582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).