N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide

C33H35FN4O3 — CID 156906748

IUPACN-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C2CC2)oc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C33H35FN4O3/c1-21-29(41-31(37-21)23-10-11-23)32(40)38(27-14-12-25(13-15-27)33(2,3)4)28(24-8-6-17-35-20-24)30(39)36-18-16-22-7-5-9-26(34)19-22/h5-9,12-15,17,19-20,23,28H,10-11,16,18H2,1-4H3,(H,36,39)
InChIKeyXRDKVZYLCUNJEM-UHFFFAOYSA-N
MW554.67 g/mol
LogP6.44
Rot. Bonds9

About N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide

N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 156906748) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID156906748
Molecular FormulaC33H35FN4O3
Molecular Weight554.67 g/mol
Exact Mass554.27
IUPAC NameN-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C2CC2)oc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C33H35FN4O3/c1-21-29(41-31(37-21)23-10-11-23)32(40)38(27-14-12-25(13-15-27)33(2,3)4)28(24-8-6-17-35-20-24)30(39)36-18-16-22-7-5-9-26(34)19-22/h5-9,12-15,17,19-20,23,28H,10-11,16,18H2,1-4H3,(H,36,39)
InChIKeyXRDKVZYLCUNJEM-UHFFFAOYSA-N
XLogP6.44
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ALP-POS-d0876c20-1
CID 156906461
ALP-POS-02c6a514-50
CID 156906926
N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-5-oxazolecarboxamide
CID 45489447
ALP-POS-305f6ec3-49
CID 156906786
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,3-oxazole-5-carboxamide
CID 167098745
ALP-POS-305f6ec3-4
CID 156906745
ALP-POS-305f6ec3-19
CID 156906759
N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,3-oxazole-5-carboxamide
CID 177375210
1-(4-Methyl-1,3-oxazole-5-carbonyl)-7-phenyl-8-[(pyridin-4-YL)methyl]-1,4,8-triazacycloundecan-5-one
CID 110201920
(2,4-Dimethyl-1,3-oxazol-5-yl)-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110263964
2-ethyl-4-methyl-N-[(1S)-1-(3-methyl-2-pyridinyl)propyl]-1,3-oxazole-5-carboxamide
CID 125447048
N-[4-[6-[(2-fluorophenyl)carbamoyl]pyridin-3-yl]phenyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67293791

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 156906748) is N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1nc(C2CC2)oc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is XRDKVZYLCUNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-21-29(41-31(37-21)23-10-11-23)32(40)38(27-14-12-25(13-15-27)33(2,3)4)28(24-8-6-17-35-20-24)30(39)36-18-16-22-7-5-9-26(34)19-22/h5-9,12-15,17,19-20,23,28H,10-11,16,18H2,1-4H3,(H,36,39).
What are the key properties of N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide?
N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 554.67 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-cyclopropyl-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 156906748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).