4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C16H21F3N2O — CID 91780010

IUPAC4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)7-6-15(22)20-11-13-4-3-5-14(10-13)12-21-8-1-2-9-21/h3-5,10H,1-2,6-9,11-12H2,(H,20,22)
InChIKeyNJTMGCXACGFTSH-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.24
Rot. Bonds6

About 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 91780010) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID91780010
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)7-6-15(22)20-11-13-4-3-5-14(10-13)12-21-8-1-2-9-21/h3-5,10H,1-2,6-9,11-12H2,(H,20,22)
InChIKeyNJTMGCXACGFTSH-UHFFFAOYSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979
3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
CID 120612373
2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119847246
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56545515
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
CID 49086013
2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetic acid
CID 126604086
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 39689019
N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56551338

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 91780010) is 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is O=C(CCC(F)(F)F)NCc1cccc(CN2CCCC2)c1.
What is the InChIKey of 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is NJTMGCXACGFTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c17-16(18,19)7-6-15(22)20-11-13-4-3-5-14(10-13)12-21-8-1-2-9-21/h3-5,10H,1-2,6-9,11-12H2,(H,20,22).
What are the key properties of 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 314.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 91780010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).