N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide

C16H18F4N2O — CID 122697279

IUPACN-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(N2CC[C@H](C(F)(F)F)C2)cc1F)C1CC1
InChIInChI=1S/C16H18F4N2O/c17-14-7-13(22-6-5-12(9-22)16(18,19)20)4-3-11(14)8-21-15(23)10-1-2-10/h3-4,7,10,12H,1-2,5-6,8-9H2,(H,21,23)/t12-/m0/s1
InChIKeyANIKFTVYDBNKEA-LBPRGKRZSA-N
MW330.33 g/mol
LogP3.24
Rot. Bonds4

About N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide

N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 122697279) has the molecular formula C16H18F4N2O and a molecular weight of 330.33 g/mol. Its IUPAC name is N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID122697279
Molecular FormulaC16H18F4N2O
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC NameN-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(N2CC[C@H](C(F)(F)F)C2)cc1F)C1CC1
InChIInChI=1S/C16H18F4N2O/c17-14-7-13(22-6-5-12(9-22)16(18,19)20)4-3-11(14)8-21-15(23)10-1-2-10/h3-4,7,10,12H,1-2,5-6,8-9H2,(H,21,23)/t12-/m0/s1
InChIKeyANIKFTVYDBNKEA-LBPRGKRZSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 162597536
N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 122697273
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 51118166
1-[4-(aminomethyl)-3-fluorophenyl]-N-methylpiperidine-4-carboxamide
CID 115366710
1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166062458
1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one
CID 83981617
3-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1,3-dicarboxamide
CID 70731830
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
N-[(4-carbamothioyl-2-fluorophenyl)methyl]cyclopentanecarboxamide
CID 63359331
1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 175990368
1-[4-(azetidin-3-yl)phenyl]-3-(trifluoromethyl)pyrrolidine
CID 162746143
N-[[2-fluoro-4-[4-(4-methylpiperidin-1-yl)anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 170180091

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide (CID 122697279) is N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(N2CC[C@H](C(F)(F)F)C2)cc1F)C1CC1.
What is the InChIKey of N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is ANIKFTVYDBNKEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18F4N2O/c17-14-7-13(22-6-5-12(9-22)16(18,19)20)4-3-11(14)8-21-15(23)10-1-2-10/h3-4,7,10,12H,1-2,5-6,8-9H2,(H,21,23)/t12-/m0/s1.
What are the key properties of N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 330.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 122697279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).