N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide

C23H29F4N3O2 — CID 143387149

IUPACN-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide
SMILESCC1=CC(C)=CC(C(=O)NCC2(F)CCN(CC(=O)N3CCCC3C(F)(F)F)CC2)C#C1
InChIInChI=1S/C23H29F4N3O2/c1-16-5-6-18(13-17(2)12-16)21(32)28-15-22(24)7-10-29(11-8-22)14-20(31)30-9-3-4-19(30)23(25,26)27/h12-13,18-19H,3-4,7-11,14-15H2,1-2H3,(H,28,32)
InChIKeySFTGBLQMYPCRTN-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.99
Rot. Bonds5

About N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide

N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide (PubChem CID 143387149) has the molecular formula C23H29F4N3O2 and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide
PubChem CID143387149
Molecular FormulaC23H29F4N3O2
Molecular Weight455.50 g/mol
Exact Mass455.22
IUPAC NameN-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide
SMILESCC1=CC(C)=CC(C(=O)NCC2(F)CCN(CC(=O)N3CCCC3C(F)(F)F)CC2)C#C1
InChIInChI=1S/C23H29F4N3O2/c1-16-5-6-18(13-17(2)12-16)21(32)28-15-22(24)7-10-29(11-8-22)14-20(31)30-9-3-4-19(30)23(25,26)27/h12-13,18-19H,3-4,7-11,14-15H2,1-2H3,(H,28,32)
InChIKeySFTGBLQMYPCRTN-UHFFFAOYSA-N
XLogP2.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide?
The IUPAC name of N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide (CID 143387149) is N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide.
What is the SMILES notation for N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide?
The canonical SMILES for N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide is CC1=CC(C)=CC(C(=O)NCC2(F)CCN(CC(=O)N3CCCC3C(F)(F)F)CC2)C#C1.
What is the InChIKey of N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide?
The InChIKey is SFTGBLQMYPCRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N3O2/c1-16-5-6-18(13-17(2)12-16)21(32)28-15-22(24)7-10-29(11-8-22)14-20(31)30-9-3-4-19(30)23(25,26)27/h12-13,18-19H,3-4,7-11,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide?
N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-3,5-dimethylcyclohepta-2,4-dien-6-yne-1-carboxamide is sourced from PubChem (CID 143387149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).