3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid

C40H37F6N3O4 — CID 18409336

IUPAC3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid
SMILESO=C(NC1CCC(N(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C(=O)O)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H37F6N3O4/c41-39(42,43)24-47-36(51)38(33-12-5-3-9-30(33)31-10-4-6-13-34(31)38)22-7-23-49(37(52)53)28-20-18-27(19-21-28)48-35(50)32-11-2-1-8-29(32)25-14-16-26(17-15-25)40(44,45)46/h1-6,8-17,27-28H,7,18-24H2,(H,47,51)(H,48,50)(H,52,53)
InChIKeyNJLYUKTXOSUUEN-UHFFFAOYSA-N
MW737.74 g/mol
LogP8.82
Rot. Bonds10

About 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid

3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid (PubChem CID 18409336) has the molecular formula C40H37F6N3O4 and a molecular weight of 737.74 g/mol. Its IUPAC name is 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid
PubChem CID18409336
Molecular FormulaC40H37F6N3O4
Molecular Weight737.74 g/mol
Exact Mass737.27
IUPAC Name3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid
SMILESO=C(NC1CCC(N(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C(=O)O)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H37F6N3O4/c41-39(42,43)24-47-36(51)38(33-12-5-3-9-30(33)31-10-4-6-13-34(31)38)22-7-23-49(37(52)53)28-20-18-27(19-21-28)48-35(50)32-11-2-1-8-29(32)25-14-16-26(17-15-25)40(44,45)46/h1-6,8-17,27-28H,7,18-24H2,(H,47,51)(H,48,50)(H,52,53)
InChIKeyNJLYUKTXOSUUEN-UHFFFAOYSA-N
XLogP8.82
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.74
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid (CID 18409336) is 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid is O=C(NC1CCC(N(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C(=O)O)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid?
The InChIKey is NJLYUKTXOSUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F6N3O4/c41-39(42,43)24-47-36(51)38(33-12-5-3-9-30(33)31-10-4-6-13-34(31)38)22-7-23-49(37(52)53)28-20-18-27(19-21-28)48-35(50)32-11-2-1-8-29(32)25-14-16-26(17-15-25)40(44,45)46/h1-6,8-17,27-28H,7,18-24H2,(H,47,51)(H,48,50)(H,52,53).
What are the key properties of 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid?
3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid has a molecular weight of 737.74 g/mol, XLogP of 8.82, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 18409336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).