N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide

C27H25F3N10O3 — CID 167407958

IUPACN-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2oc(-n3cc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C)n5)CC4)nc3C(F)(F)F)nc2c1
InChIInChI=1S/C27H25F3N10O3/c1-16(41)31-18-8-9-21-19(14-18)33-26(43-21)40-15-20(32-25(40)27(28,29)30)24(42)39-12-10-38(11-13-39)22(17-6-4-3-5-7-17)23-34-36-37(2)35-23/h3-9,14-15,22H,10-13H2,1-2H3,(H,31,41)
InChIKeyMLGFNJGKLZHHAL-UHFFFAOYSA-N
MW594.56 g/mol
LogP3.06
Rot. Bonds6

About N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide

N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 167407958) has the molecular formula C27H25F3N10O3 and a molecular weight of 594.56 g/mol. Its IUPAC name is N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide
PubChem CID167407958
Molecular FormulaC27H25F3N10O3
Molecular Weight594.56 g/mol
Exact Mass594.21
IUPAC NameN-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2oc(-n3cc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C)n5)CC4)nc3C(F)(F)F)nc2c1
InChIInChI=1S/C27H25F3N10O3/c1-16(41)31-18-8-9-21-19(14-18)33-26(43-21)40-15-20(32-25(40)27(28,29)30)24(42)39-12-10-38(11-13-39)22(17-6-4-3-5-7-17)23-34-36-37(2)35-23/h3-9,14-15,22H,10-13H2,1-2H3,(H,31,41)
InChIKeyMLGFNJGKLZHHAL-UHFFFAOYSA-N
XLogP3.06
TPSA140.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(5-{(1s)-1-[(5-Fluoro-1,3-Benzoxazol-2-Yl)amino]ethyl}-2-Methylphenyl)imidazo[1,2-A]pyridine-3-Carboxamide
CID 86763813
N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
CID 135302421
Midobrutinib
CID 118519887
N-[2-[2-[4-[(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156094047
N-[2-[2-[4-[(R)-(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156110777
US9580432, Example 12
CID 90647177
US9580432, Example 43
CID 118519733
US9580432, Example 30
CID 118519833
US9580432, Example 44
CID 118519882
1-[11-(Furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea
CID 57393433
1-[4-(Furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 57402118
1-[4-(Furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 57402160

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide (CID 167407958) is N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide is CC(=O)Nc1ccc2oc(-n3cc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C)n5)CC4)nc3C(F)(F)F)nc2c1.
What is the InChIKey of N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is MLGFNJGKLZHHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N10O3/c1-16(41)31-18-8-9-21-19(14-18)33-26(43-21)40-15-20(32-25(40)27(28,29)30)24(42)39-12-10-38(11-13-39)22(17-6-4-3-5-7-17)23-34-36-37(2)35-23/h3-9,14-15,22H,10-13H2,1-2H3,(H,31,41).
What are the key properties of N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide?
N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 594.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]-2-(trifluoromethyl)imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 167407958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).