N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

C22H22ClF3N6O3 — CID 22707551

IUPACN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)NCc4ncc(C(F)(F)F)cc4Cl)CC3)c2cc1OC
InChIInChI=1S/C22H22ClF3N6O3/c1-34-18-8-14-16(9-19(18)35-2)29-12-30-20(14)31-3-5-32(6-4-31)21(33)28-11-17-15(23)7-13(10-27-17)22(24,25)26/h7-10,12H,3-6,11H2,1-2H3,(H,28,33)
InChIKeyHESBOWLKOLQWBY-UHFFFAOYSA-N
MW510.90 g/mol
LogP3.75
Rot. Bonds5

About N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide (PubChem CID 22707551) has the molecular formula C22H22ClF3N6O3 and a molecular weight of 510.90 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
PubChem CID22707551
Molecular FormulaC22H22ClF3N6O3
Molecular Weight510.90 g/mol
Exact Mass510.14
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)NCc4ncc(C(F)(F)F)cc4Cl)CC3)c2cc1OC
InChIInChI=1S/C22H22ClF3N6O3/c1-34-18-8-14-16(9-19(18)35-2)29-12-30-20(14)31-3-5-32(6-4-31)21(33)28-11-17-15(23)7-13(10-27-17)22(24,25)26/h7-10,12H,3-6,11H2,1-2H3,(H,28,33)
InChIKeyHESBOWLKOLQWBY-UHFFFAOYSA-N
XLogP3.75
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide (CID 22707551) is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide is COc1cc2ncnc(N3CCN(C(=O)NCc4ncc(C(F)(F)F)cc4Cl)CC3)c2cc1OC.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The InChIKey is HESBOWLKOLQWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3/c1-34-18-8-14-16(9-19(18)35-2)29-12-30-20(14)31-3-5-32(6-4-31)21(33)28-11-17-15(23)7-13(10-27-17)22(24,25)26/h7-10,12H,3-6,11H2,1-2H3,(H,28,33).
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide has a molecular weight of 510.90 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 22707551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).