N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

C24H22F3N5O3 — CID 58269650

IUPACN-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4cnco4)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)19-11-17(21(33)31-23(28)29)5-6-18(19)14-7-9-32(10-8-14)22(34)16-3-1-15(2-4-16)20-12-30-13-35-20/h1-6,11-14H,7-10H2,(H4,28,29,31,33)
InChIKeyAAUUVWFQQFOZHJ-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.79
Rot. Bonds4

About N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269650) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269650
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC NameN-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4cnco4)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)19-11-17(21(33)31-23(28)29)5-6-18(19)14-7-9-32(10-8-14)22(34)16-3-1-15(2-4-16)20-12-30-13-35-20/h1-6,11-14H,7-10H2,(H4,28,29,31,33)
InChIKeyAAUUVWFQQFOZHJ-UHFFFAOYSA-N
XLogP3.79
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269650) is N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4cnco4)cc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AAUUVWFQQFOZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c25-24(26,27)19-11-17(21(33)31-23(28)29)5-6-18(19)14-7-9-32(10-8-14)22(34)16-3-1-15(2-4-16)20-12-30-13-35-20/h1-6,11-14H,7-10H2,(H4,28,29,31,33).
What are the key properties of N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 485.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).