2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile

C30H29F3N4O2 — CID 53321660

IUPAC2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile
SMILESCOC(Cc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29F3N4O2/c1-20-15-22(18-34)17-27-28(20)39-29(35-27)23-5-3-21(4-6-23)16-26(38-2)19-36-11-13-37(14-12-36)25-9-7-24(8-10-25)30(31,32)33/h3-10,15,17,26H,11-14,16,19H2,1-2H3
InChIKeyIHQHQYDJCSAWCM-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.07
Rot. Bonds7

About 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile

2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile (PubChem CID 53321660) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile
PubChem CID53321660
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile
SMILESCOC(Cc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29F3N4O2/c1-20-15-22(18-34)17-27-28(20)39-29(35-27)23-5-3-21(4-6-23)16-26(38-2)19-36-11-13-37(14-12-36)25-9-7-24(8-10-25)30(31,32)33/h3-10,15,17,26H,11-14,16,19H2,1-2H3
InChIKeyIHQHQYDJCSAWCM-UHFFFAOYSA-N
XLogP6.07
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile (CID 53321660) is 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile is COC(Cc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile?
The InChIKey is IHQHQYDJCSAWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-20-15-22(18-34)17-27-28(20)39-29(35-27)23-5-3-21(4-6-23)16-26(38-2)19-36-11-13-37(14-12-36)25-9-7-24(8-10-25)30(31,32)33/h3-10,15,17,26H,11-14,16,19H2,1-2H3.
What are the key properties of 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile?
2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile has a molecular weight of 534.58 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methoxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-7-methyl-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 53321660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).