2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide

C26H25ClFN5O2 — CID 129144056

IUPAC2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(OCc4ccccc4F)CC3)c(C#N)c2)cc1Cl
InChIInChI=1S/C26H25ClFN5O2/c1-31(2)26(34)22-8-7-18(14-23(22)27)21-13-20(15-29)25(30-16-21)32-9-11-33(12-10-32)35-17-19-5-3-4-6-24(19)28/h3-8,13-14,16H,9-12,17H2,1-2H3
InChIKeyNNUZXGYJTGCMQI-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.37
Rot. Bonds6

About 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide

2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 129144056) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID129144056
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(OCc4ccccc4F)CC3)c(C#N)c2)cc1Cl
InChIInChI=1S/C26H25ClFN5O2/c1-31(2)26(34)22-8-7-18(14-23(22)27)21-13-20(15-29)25(30-16-21)32-9-11-33(12-10-32)35-17-19-5-3-4-6-24(19)28/h3-8,13-14,16H,9-12,17H2,1-2H3
InChIKeyNNUZXGYJTGCMQI-UHFFFAOYSA-N
XLogP4.37
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide (CID 129144056) is 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cnc(N3CCN(OCc4ccccc4F)CC3)c(C#N)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is NNUZXGYJTGCMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-31(2)26(34)22-8-7-18(14-23(22)27)21-13-20(15-29)25(30-16-21)32-9-11-33(12-10-32)35-17-19-5-3-4-6-24(19)28/h3-8,13-14,16H,9-12,17H2,1-2H3.
What are the key properties of 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide?
2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 493.97 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129144056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).