N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide

C35H31F3N4O3 — CID 57434876

IUPACN-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CNc2ncnc3ccc(-c4cccc(CN(C(=O)c5cccc(C(F)(F)F)c5)C5CC5)c4)cc23)c(OC)c1
InChIInChI=1S/C35H31F3N4O3/c1-44-29-13-9-26(32(18-29)45-2)19-39-33-30-17-24(10-14-31(30)40-21-41-33)23-6-3-5-22(15-23)20-42(28-11-12-28)34(43)25-7-4-8-27(16-25)35(36,37)38/h3-10,13-18,21,28H,11-12,19-20H2,1-2H3,(H,39,40,41)
InChIKeyNHSDSVLLVIHIPK-UHFFFAOYSA-N
MW612.65 g/mol
LogP7.75
Rot. Bonds10

About N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide

N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 57434876) has the molecular formula C35H31F3N4O3 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID57434876
Molecular FormulaC35H31F3N4O3
Molecular Weight612.65 g/mol
Exact Mass612.23
IUPAC NameN-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CNc2ncnc3ccc(-c4cccc(CN(C(=O)c5cccc(C(F)(F)F)c5)C5CC5)c4)cc23)c(OC)c1
InChIInChI=1S/C35H31F3N4O3/c1-44-29-13-9-26(32(18-29)45-2)19-39-33-30-17-24(10-14-31(30)40-21-41-33)23-6-3-5-22(15-23)20-42(28-11-12-28)34(43)25-7-4-8-27(16-25)35(36,37)38/h3-10,13-18,21,28H,11-12,19-20H2,1-2H3,(H,39,40,41)
InChIKeyNHSDSVLLVIHIPK-UHFFFAOYSA-N
XLogP7.75
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide (CID 57434876) is N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide is COc1ccc(CNc2ncnc3ccc(-c4cccc(CN(C(=O)c5cccc(C(F)(F)F)c5)C5CC5)c4)cc23)c(OC)c1.
What is the InChIKey of N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NHSDSVLLVIHIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O3/c1-44-29-13-9-26(32(18-29)45-2)19-39-33-30-17-24(10-14-31(30)40-21-41-33)23-6-3-5-22(15-23)20-42(28-11-12-28)34(43)25-7-4-8-27(16-25)35(36,37)38/h3-10,13-18,21,28H,11-12,19-20H2,1-2H3,(H,39,40,41).
What are the key properties of N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 612.65 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57434876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).