N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

C27H22Cl2F3N3O3 — CID 25141655

IUPACN-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC1CC1
InChIInChI=1S/C27H22Cl2F3N3O3/c28-17-9-16(10-18(29)11-17)26(27(30,31)32)12-23(35-38-26)21-7-8-22(20-4-2-1-3-19(20)21)25(37)34-14-24(36)33-13-15-5-6-15/h1-4,7-11,15H,5-6,12-14H2,(H,33,36)(H,34,37)
InChIKeyHRRZJTQTZGBMBM-UHFFFAOYSA-N
MW564.39 g/mol
LogP5.98
Rot. Bonds7

About N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 25141655) has the molecular formula C27H22Cl2F3N3O3 and a molecular weight of 564.39 g/mol. Its IUPAC name is N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
PubChem CID25141655
Molecular FormulaC27H22Cl2F3N3O3
Molecular Weight564.39 g/mol
Exact Mass563.10
IUPAC NameN-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC1CC1
InChIInChI=1S/C27H22Cl2F3N3O3/c28-17-9-16(10-18(29)11-17)26(27(30,31)32)12-23(35-38-26)21-7-8-22(20-4-2-1-3-19(20)21)25(37)34-14-24(36)33-13-15-5-6-15/h1-4,7-11,15H,5-6,12-14H2,(H,33,36)(H,34,37)
InChIKeyHRRZJTQTZGBMBM-UHFFFAOYSA-N
XLogP5.98
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.39
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 25141655) is N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NCC1CC1.
What is the InChIKey of N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The InChIKey is HRRZJTQTZGBMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O3/c28-17-9-16(10-18(29)11-17)26(27(30,31)32)12-23(35-38-26)21-7-8-22(20-4-2-1-3-19(20)21)25(37)34-14-24(36)33-13-15-5-6-15/h1-4,7-11,15H,5-6,12-14H2,(H,33,36)(H,34,37).
What are the key properties of N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 564.39 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 25141655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).