1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

C44H39F6N5O3S — CID 59626150

IUPAC1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
SMILESCc1cccc(CN2C(=O)C(Cc3cccc(C(F)(F)F)c3)(Cc3cccc(C(F)(F)F)c3)c3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)c1
InChIInChI=1S/C44H39F6N5O3S/c1-28-5-2-8-31(19-28)25-55-37-12-11-32(39(56)54-26-35(27-54)52-14-16-53(17-15-52)40(57)38-51-13-18-59-38)22-36(37)42(41(55)58,23-29-6-3-9-33(20-29)43(45,46)47)24-30-7-4-10-34(21-30)44(48,49)50/h2-13,18-22,35H,14-17,23-27H2,1H3
InChIKeyWEGVOXKAOTUECI-UHFFFAOYSA-N
MW831.88 g/mol
LogP8.04
Rot. Bonds9

About 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (PubChem CID 59626150) has the molecular formula C44H39F6N5O3S and a molecular weight of 831.88 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
PubChem CID59626150
Molecular FormulaC44H39F6N5O3S
Molecular Weight831.88 g/mol
Exact Mass831.27
IUPAC Name1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
SMILESCc1cccc(CN2C(=O)C(Cc3cccc(C(F)(F)F)c3)(Cc3cccc(C(F)(F)F)c3)c3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)c1
InChIInChI=1S/C44H39F6N5O3S/c1-28-5-2-8-31(19-28)25-55-37-12-11-32(39(56)54-26-35(27-54)52-14-16-53(17-15-52)40(57)38-51-13-18-59-38)22-36(37)42(41(55)58,23-29-6-3-9-33(20-29)43(45,46)47)24-30-7-4-10-34(21-30)44(48,49)50/h2-13,18-22,35H,14-17,23-27H2,1H3
InChIKeyWEGVOXKAOTUECI-UHFFFAOYSA-N
XLogP8.04
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.88
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (CID 59626150) is 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is Cc1cccc(CN2C(=O)C(Cc3cccc(C(F)(F)F)c3)(Cc3cccc(C(F)(F)F)c3)c3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The InChIKey is WEGVOXKAOTUECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F6N5O3S/c1-28-5-2-8-31(19-28)25-55-37-12-11-32(39(56)54-26-35(27-54)52-14-16-53(17-15-52)40(57)38-51-13-18-59-38)22-36(37)42(41(55)58,23-29-6-3-9-33(20-29)43(45,46)47)24-30-7-4-10-34(21-30)44(48,49)50/h2-13,18-22,35H,14-17,23-27H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one has a molecular weight of 831.88 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 59626150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).