N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide

C38H35F6N3O2 — CID 18666339

IUPACN-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide
SMILESO=C(N[C@H]1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H35F6N3O2/c39-37(40,41)24-45-35(49)36(32-13-5-3-10-29(32)30-11-4-6-14-33(30)36)20-7-8-21-47-22-19-27(23-47)46-34(48)31-12-2-1-9-28(31)25-15-17-26(18-16-25)38(42,43)44/h1-6,9-18,27H,7-8,19-24H2,(H,45,49)(H,46,48)/t27-/m0/s1
InChIKeyAUSAUJKQEDGSPF-MHZLTWQESA-N
MW679.71 g/mol
LogP7.99
Rot. Bonds10

About N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide

N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide (PubChem CID 18666339) has the molecular formula C38H35F6N3O2 and a molecular weight of 679.71 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide
PubChem CID18666339
Molecular FormulaC38H35F6N3O2
Molecular Weight679.71 g/mol
Exact Mass679.26
IUPAC NameN-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide
SMILESO=C(N[C@H]1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H35F6N3O2/c39-37(40,41)24-45-35(49)36(32-13-5-3-10-29(32)30-11-4-6-14-33(30)36)20-7-8-21-47-22-19-27(23-47)46-34(48)31-12-2-1-9-28(31)25-15-17-26(18-16-25)38(42,43)44/h1-6,9-18,27H,7-8,19-24H2,(H,45,49)(H,46,48)/t27-/m0/s1
InChIKeyAUSAUJKQEDGSPF-MHZLTWQESA-N
XLogP7.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.71
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide (CID 18666339) is N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide is O=C(N[C@H]1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide?
The InChIKey is AUSAUJKQEDGSPF-MHZLTWQESA-N. The full InChI is InChI=1S/C38H35F6N3O2/c39-37(40,41)24-45-35(49)36(32-13-5-3-10-29(32)30-11-4-6-14-33(30)36)20-7-8-21-47-22-19-27(23-47)46-34(48)31-12-2-1-9-28(31)25-15-17-26(18-16-25)38(42,43)44/h1-6,9-18,27H,7-8,19-24H2,(H,45,49)(H,46,48)/t27-/m0/s1.
What are the key properties of N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide?
N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide has a molecular weight of 679.71 g/mol, XLogP of 7.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-9-[4-[(3S)-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-yl]butyl]fluorene-9-carboxamide is sourced from PubChem (CID 18666339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).