US10106501, Example BJ-6

C23H22Cl2F3N3O2 — CID 124122968

IUPAC[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCC1=CC(=CC2=C1N=C(N2C)CC3=C(C=CC(=C3Cl)C(=O)N4CCC(C4)OC)Cl)C(F)(F)F
InChIInChI=1S/C23H22Cl2F3N3O2/c1-12-8-13(23(26,27)28)9-18-21(12)29-19(30(18)2)10-16-17(24)5-4-15(20(16)25)22(32)31-7-6-14(11-31)33-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3
InChIKeyCZRPREOUAIODEV-UHFFFAOYSA-N
MW500.30 g/mol
LogP5.40
Rot. Bonds4

About US10106501, Example BJ-6

US10106501, Example BJ-6 (PubChem CID 124122968) has the molecular formula C23H22Cl2F3N3O2 and a molecular weight of 500.30 g/mol. Its IUPAC name is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound NameUS10106501, Example BJ-6
PubChem CID124122968
Molecular FormulaC23H22Cl2F3N3O2
Molecular Weight500.30 g/mol
Exact Mass499.10
IUPAC Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCC1=CC(=CC2=C1N=C(N2C)CC3=C(C=CC(=C3Cl)C(=O)N4CCC(C4)OC)Cl)C(F)(F)F
InChIInChI=1S/C23H22Cl2F3N3O2/c1-12-8-13(23(26,27)28)9-18-21(12)29-19(30(18)2)10-16-17(24)5-4-15(20(16)25)22(32)31-7-6-14(11-31)33-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3
InChIKeyCZRPREOUAIODEV-UHFFFAOYSA-N
XLogP5.40
TPSA47.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity715

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.30
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 118126997
US10106501, Example BJ-35
CID 124122850
US10106501, Example BJ-18
CID 124122866
US10106501, Example BJ-3
CID 124122878
US10106501, Example BW-10
CID 124122954
US10106501, Example BJ-10
CID 124123046
US10106501, Example BJ-25
CID 124123055
US10106501, Example BJ-22
CID 124123120
US10106501, Example BJ-41
CID 124123201
US10106501, Example BS
CID 124123251
US10106501, Example CA
CID 124123255
US10106501, Example BJ-21
CID 124123266

Frequently Asked Questions

What is the IUPAC name of US10106501, Example BJ-6?
The IUPAC name of US10106501, Example BJ-6 (CID 124122968) is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for US10106501, Example BJ-6?
The canonical SMILES for US10106501, Example BJ-6 is CC1=CC(=CC2=C1N=C(N2C)CC3=C(C=CC(=C3Cl)C(=O)N4CCC(C4)OC)Cl)C(F)(F)F.
What is the InChIKey of US10106501, Example BJ-6?
The InChIKey is CZRPREOUAIODEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O2/c1-12-8-13(23(26,27)28)9-18-21(12)29-19(30(18)2)10-16-17(24)5-4-15(20(16)25)22(32)31-7-6-14(11-31)33-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3.
What are the key properties of US10106501, Example BJ-6?
US10106501, Example BJ-6 has a molecular weight of 500.30 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US10106501, Example BJ-6 is sourced from PubChem (CID 124122968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).