[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid

C25H27ClN4O4 — CID 67062655

IUPAC[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3[nH]c(=O)oc3c2)cn1
InChIInChI=1S/C25H27ClN4O4/c1-25(2,3)22(12-19(28-23(31)32)10-15-4-7-18(26)8-5-15)30-14-17(13-27-30)16-6-9-20-21(11-16)34-24(33)29-20/h4-9,11,13-14,19,22,28H,10,12H2,1-3H3,(H,29,33)(H,31,32)/t19?,22-/m0/s1
InChIKeyHHSWNUPZESLDGV-BPARTEKVSA-N
MW482.97 g/mol
LogP5.49
Rot. Bonds7

About [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid

[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid (PubChem CID 67062655) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
PubChem CID67062655
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3[nH]c(=O)oc3c2)cn1
InChIInChI=1S/C25H27ClN4O4/c1-25(2,3)22(12-19(28-23(31)32)10-15-4-7-18(26)8-5-15)30-14-17(13-27-30)16-6-9-20-21(11-16)34-24(33)29-20/h4-9,11,13-14,19,22,28H,10,12H2,1-3H3,(H,29,33)(H,31,32)/t19?,22-/m0/s1
InChIKeyHHSWNUPZESLDGV-BPARTEKVSA-N
XLogP5.49
TPSA113.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid?
The IUPAC name of [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid (CID 67062655) is [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid?
The canonical SMILES for [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid is CC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3[nH]c(=O)oc3c2)cn1.
What is the InChIKey of [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid?
The InChIKey is HHSWNUPZESLDGV-BPARTEKVSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-25(2,3)22(12-19(28-23(31)32)10-15-4-7-18(26)8-5-15)30-14-17(13-27-30)16-6-9-20-21(11-16)34-24(33)29-20/h4-9,11,13-14,19,22,28H,10,12H2,1-3H3,(H,29,33)(H,31,32)/t19?,22-/m0/s1.
What are the key properties of [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid?
[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid has a molecular weight of 482.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid is sourced from PubChem (CID 67062655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).