N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide

C29H41F3N6O — CID 22064053

IUPACN-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide
SMILESCCN(CC)c1ccc(C(=O)NCC2CC2CN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)cc1
InChIInChI=1S/C29H41F3N6O/c1-6-37(7-2)23-10-8-20(9-11-23)26(39)33-18-21-16-22(21)19-36-12-14-38(15-13-36)25-17-24(29(30,31)32)34-27(35-25)28(3,4)5/h8-11,17,21-22H,6-7,12-16,18-19H2,1-5H3,(H,33,39)
InChIKeyXGPWFSYMINGANP-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.83
Rot. Bonds9

About N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide

N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide (PubChem CID 22064053) has the molecular formula C29H41F3N6O and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide.

Molecular Properties

Compound NameN-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide
PubChem CID22064053
Molecular FormulaC29H41F3N6O
Molecular Weight546.68 g/mol
Exact Mass546.33
IUPAC NameN-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide
SMILESCCN(CC)c1ccc(C(=O)NCC2CC2CN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)cc1
InChIInChI=1S/C29H41F3N6O/c1-6-37(7-2)23-10-8-20(9-11-23)26(39)33-18-21-16-22(21)19-36-12-14-38(15-13-36)25-17-24(29(30,31)32)34-27(35-25)28(3,4)5/h8-11,17,21-22H,6-7,12-16,18-19H2,1-5H3,(H,33,39)
InChIKeyXGPWFSYMINGANP-UHFFFAOYSA-N
XLogP4.83
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide?
The IUPAC name of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide (CID 22064053) is N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide.
What is the SMILES notation for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide?
The canonical SMILES for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide is CCN(CC)c1ccc(C(=O)NCC2CC2CN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)cc1.
What is the InChIKey of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide?
The InChIKey is XGPWFSYMINGANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N6O/c1-6-37(7-2)23-10-8-20(9-11-23)26(39)33-18-21-16-22(21)19-36-12-14-38(15-13-36)25-17-24(29(30,31)32)34-27(35-25)28(3,4)5/h8-11,17,21-22H,6-7,12-16,18-19H2,1-5H3,(H,33,39).
What are the key properties of N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide?
N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide has a molecular weight of 546.68 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclopropyl]methyl]-4-(diethylamino)benzamide is sourced from PubChem (CID 22064053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).