N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide

C17H21F3N2O — CID 45269351

IUPACN-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
SMILESO=C(C1CCC1)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)15-7-2-1-4-13(15)11-22(14-8-9-21-10-14)16(23)12-5-3-6-12/h1-2,4,7,12,14,21H,3,5-6,8-11H2/t14-/m0/s1
InChIKeyDTBBOFHJHSCSAN-AWEZNQCLSA-N
MW326.36 g/mol
LogP3.20
Rot. Bonds4

About N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide

N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide (PubChem CID 45269351) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
PubChem CID45269351
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC NameN-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
SMILESO=C(C1CCC1)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)15-7-2-1-4-13(15)11-22(14-8-9-21-10-14)16(23)12-5-3-6-12/h1-2,4,7,12,14,21H,3,5-6,8-11H2/t14-/m0/s1
InChIKeyDTBBOFHJHSCSAN-AWEZNQCLSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

H3 receptor antagonist 1
CID 16119082
N-ethyl-3-fluoro-3-(3-fluoro-4-(pyrrolidinylmethyl)phenyl)cyclobutanecarboxamide
CID 16119086
(S)-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
CID 44517677
(1S)-1-Cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-YL]-2-oxoethanamine
CID 6102824
Smac peptido-mimetic 1
CID 11200722
(2S)-2-Amino-2-cyclohexyl-1-(1,3-dihydro-2H-isoindol-2-YL)ethanone
CID 17751406
Ksp-IA
CID 24901494
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(2-trifluoromethyl-phenyl)-acetamide
CID 10410240
2-{[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646024
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-phenylethyl]amino}pentanamide
CID 23648299
L-valyl-L-proline benzylamide
CID 11645153
Ac-N(Bn)Gly-Val-Pro-Val-CF3
CID 73351831

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide (CID 45269351) is N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide is O=C(C1CCC1)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1.
What is the InChIKey of N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide?
The InChIKey is DTBBOFHJHSCSAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21F3N2O/c18-17(19,20)15-7-2-1-4-13(15)11-22(14-8-9-21-10-14)16(23)12-5-3-6-12/h1-2,4,7,12,14,21H,3,5-6,8-11H2/t14-/m0/s1.
What are the key properties of N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide?
N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide has a molecular weight of 326.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 45269351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).