[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

C23H21F3N4O — CID 71450257

IUPAC[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)19-7-5-16(6-8-19)20-13-18(14-29-21(20)27)15-1-3-17(4-2-15)22(31)30-11-9-28-10-12-30/h1-8,13-14,28H,9-12H2,(H2,27,29)
InChIKeyRVCDGNPKKGACSU-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.06
Rot. Bonds3

About [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 71450257) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
PubChem CID71450257
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)19-7-5-16(6-8-19)20-13-18(14-29-21(20)27)15-1-3-17(4-2-15)22(31)30-11-9-28-10-12-30/h1-8,13-14,28H,9-12H2,(H2,27,29)
InChIKeyRVCDGNPKKGACSU-UHFFFAOYSA-N
XLogP4.06
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 100472
BPKDi
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Imnopitant
CID 9808518
3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
[4-[6-Amino-5-[4-(trifluoromethyl)phenyl]-3-pyridyl]phenyl]-morpholino-methanone
CID 53311133
6-amino-N-(3,3-diphenylpropyl)nicotinamide
CID 11976309
PKC-iota inhibitor 1
CID 138377600
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
N-(pyridin-2-yl)biphenyl-4-carboxamide
CID 669449
1-(4-Methylbenzoyl)-4-(2-pyridinyl)piperazine
CID 706998

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (CID 71450257) is [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is RVCDGNPKKGACSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-23(25,26)19-7-5-16(6-8-19)20-13-18(14-29-21(20)27)15-1-3-17(4-2-15)22(31)30-11-9-28-10-12-30/h1-8,13-14,28H,9-12H2,(H2,27,29).
What are the key properties of [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
[4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 426.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 71450257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).