N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide

C21H19ClF3N5O2 — CID 170555945

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H19ClF3N5O2/c22-15-6-5-13(21(23,24)25)11-17(15)27-20(32)30-9-7-29(8-10-30)12-18-26-16-4-2-1-3-14(16)19(31)28-18/h1-6,11H,7-10,12H2,(H,27,32)(H,26,28,31)
InChIKeyLIXREQIRXDNDFI-UHFFFAOYSA-N
MW465.86 g/mol
LogP3.94
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 170555945) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
PubChem CID170555945
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H19ClF3N5O2/c22-15-6-5-13(21(23,24)25)11-17(15)27-20(32)30-9-7-29(8-10-30)12-18-26-16-4-2-1-3-14(16)19(31)28-18/h1-6,11H,7-10,12H2,(H,27,32)(H,26,28,31)
InChIKeyLIXREQIRXDNDFI-UHFFFAOYSA-N
XLogP3.94
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555933
N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555974
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 154747536
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide
CID 108988628
N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide
CID 170555977
N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 166324593
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
N-(2-methylcyclohexyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 137278385
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (CID 170555945) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is LIXREQIRXDNDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c22-15-6-5-13(21(23,24)25)11-17(15)27-20(32)30-9-7-29(8-10-30)12-18-26-16-4-2-1-3-14(16)19(31)28-18/h1-6,11H,7-10,12H2,(H,27,32)(H,26,28,31).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 465.86 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 170555945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).