2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide

C50H44F6N4O6 — CID 87619574

IUPAC2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cccc2ccccc12.O=C(NC1CCCCCC1)c1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C28H20F6N2O2.C22H24N2O4/c1-16(23-11-5-7-17-6-2-3-10-24(17)23)35-25(37)18-8-4-9-22(14-18)36-26(38)19-12-20(27(29,30)31)15-21(13-19)28(32,33)34;25-20(23-16-9-3-1-2-4-10-16)15-8-7-11-17(14-15)24-21(26)18-12-5-6-13-19(18)22(27)28/h2-16H,1H3,(H,35,37)(H,36,38);5-8,11-14,16H,1-4,9-10H2,(H,23,25)(H,24,26)(H,27,28)/t16-;/m0./s1
InChIKeyZKZBHSVXNMAWFR-NTISSMGPSA-N
MW910.91 g/mol
LogP11.71
Rot. Bonds10

About 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide

2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87619574) has the molecular formula C50H44F6N4O6 and a molecular weight of 910.91 g/mol. Its IUPAC name is 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID87619574
Molecular FormulaC50H44F6N4O6
Molecular Weight910.91 g/mol
Exact Mass910.32
IUPAC Name2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cccc2ccccc12.O=C(NC1CCCCCC1)c1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C28H20F6N2O2.C22H24N2O4/c1-16(23-11-5-7-17-6-2-3-10-24(17)23)35-25(37)18-8-4-9-22(14-18)36-26(38)19-12-20(27(29,30)31)15-21(13-19)28(32,33)34;25-20(23-16-9-3-1-2-4-10-16)15-8-7-11-17(14-15)24-21(26)18-12-5-6-13-19(18)22(27)28/h2-16H,1H3,(H,35,37)(H,36,38);5-8,11-14,16H,1-4,9-10H2,(H,23,25)(H,24,26)(H,27,28)/t16-;/m0./s1
InChIKeyZKZBHSVXNMAWFR-NTISSMGPSA-N
XLogP11.71
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.91
LogP ≤ 511.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 87619574) is 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide is C[C@H](NC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cccc2ccccc12.O=C(NC1CCCCCC1)c1cccc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is ZKZBHSVXNMAWFR-NTISSMGPSA-N. The full InChI is InChI=1S/C28H20F6N2O2.C22H24N2O4/c1-16(23-11-5-7-17-6-2-3-10-24(17)23)35-25(37)18-8-4-9-22(14-18)36-26(38)19-12-20(27(29,30)31)15-21(13-19)28(32,33)34;25-20(23-16-9-3-1-2-4-10-16)15-8-7-11-17(14-15)24-21(26)18-12-5-6-13-19(18)22(27)28/h2-16H,1H3,(H,35,37)(H,36,38);5-8,11-14,16H,1-4,9-10H2,(H,23,25)(H,24,26)(H,27,28)/t16-;/m0./s1.
What are the key properties of 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 910.91 g/mol, XLogP of 11.71, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87619574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).