N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide

C27H28ClF4N3O3 — CID 139444282

IUPACN-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc1OC
InChIInChI=1S/C27H28ClF4N3O3/c1-25(2,33)17-12-20(15-6-8-19(29)18(28)10-15)35-23(13-17)26(3,27(30,31)32)14-34-24(36)16-7-9-21(37-4)22(11-16)38-5/h6-13H,14,33H2,1-5H3,(H,34,36)
InChIKeyHMALLACTBGFLOQ-UHFFFAOYSA-N
MW553.98 g/mol
LogP6.00
Rot. Bonds8

About N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide

N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide (PubChem CID 139444282) has the molecular formula C27H28ClF4N3O3 and a molecular weight of 553.98 g/mol. Its IUPAC name is N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide
PubChem CID139444282
Molecular FormulaC27H28ClF4N3O3
Molecular Weight553.98 g/mol
Exact Mass553.18
IUPAC NameN-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc1OC
InChIInChI=1S/C27H28ClF4N3O3/c1-25(2,33)17-12-20(15-6-8-19(29)18(28)10-15)35-23(13-17)26(3,27(30,31)32)14-34-24(36)16-7-9-21(37-4)22(11-16)38-5/h6-13H,14,33H2,1-5H3,(H,34,36)
InChIKeyHMALLACTBGFLOQ-UHFFFAOYSA-N
XLogP6.00
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.98
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide (CID 139444282) is N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(C)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc1OC.
What is the InChIKey of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide?
The InChIKey is HMALLACTBGFLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N3O3/c1-25(2,33)17-12-20(15-6-8-19(29)18(28)10-15)35-23(13-17)26(3,27(30,31)32)14-34-24(36)16-7-9-21(37-4)22(11-16)38-5/h6-13H,14,33H2,1-5H3,(H,34,36).
What are the key properties of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide?
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide has a molecular weight of 553.98 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 139444282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).