N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide

C20H19ClF3N5O — CID 55555256

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C20H19ClF3N5O/c1-13(19(30)27-15-2-3-17(21)16(11-15)20(22,23)24)28-6-8-29(9-7-28)18-10-14(12-25)4-5-26-18/h2-5,10-11,13H,6-9H2,1H3,(H,27,30)
InChIKeyMHQVYBMQRLPQLY-UHFFFAOYSA-N
MW437.85 g/mol
LogP3.77
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide (PubChem CID 55555256) has the molecular formula C20H19ClF3N5O and a molecular weight of 437.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide
PubChem CID55555256
Molecular FormulaC20H19ClF3N5O
Molecular Weight437.85 g/mol
Exact Mass437.12
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C20H19ClF3N5O/c1-13(19(30)27-15-2-3-17(21)16(11-15)20(22,23)24)28-6-8-29(9-7-28)18-10-14(12-25)4-5-26-18/h2-5,10-11,13H,6-9H2,1H3,(H,27,30)
InChIKeyMHQVYBMQRLPQLY-UHFFFAOYSA-N
XLogP3.77
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide (CID 55555256) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide is CC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide?
The InChIKey is MHQVYBMQRLPQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O/c1-13(19(30)27-15-2-3-17(21)16(11-15)20(22,23)24)28-6-8-29(9-7-28)18-10-14(12-25)4-5-26-18/h2-5,10-11,13H,6-9H2,1H3,(H,27,30).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide has a molecular weight of 437.85 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55555256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).