N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile

C23H31F4N5O4S — CID 142545164

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
SMILESN#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.O=CNCc1cc(F)cc(C(F)(F)F)c1.[H][H]
InChIInChI=1S/C14H22N4O3S.C9H7F4NO.H2/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;10-8-2-6(4-14-5-15)1-7(3-8)9(11,12)13;/h12-13H,1-7,9-11H2;1-3,5H,4H2,(H,14,15);1H/t13-;;/m0../s1
InChIKeyJKVPWAYLCXSJGZ-GXKRWWSZSA-N
MW549.59 g/mol
LogP2.36
Rot. Bonds6

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile (PubChem CID 142545164) has the molecular formula C23H31F4N5O4S and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
PubChem CID142545164
Molecular FormulaC23H31F4N5O4S
Molecular Weight549.59 g/mol
Exact Mass549.20
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
SMILESN#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.O=CNCc1cc(F)cc(C(F)(F)F)c1.[H][H]
InChIInChI=1S/C14H22N4O3S.C9H7F4NO.H2/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;10-8-2-6(4-14-5-15)1-7(3-8)9(11,12)13;/h12-13H,1-7,9-11H2;1-3,5H,4H2,(H,14,15);1H/t13-;;/m0../s1
InChIKeyJKVPWAYLCXSJGZ-GXKRWWSZSA-N
XLogP2.36
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide
CID 142545191
[(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide
CID 142544886
N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142545250
N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142544990
N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide
CID 142545036
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 138466684
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466768
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 154606411
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466748
[(3S)-1-(3-cyclobutylazetidin-1-yl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 142545227
(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 162779711
(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 142981454

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile (CID 142545164) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile is N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.O=CNCc1cc(F)cc(C(F)(F)F)c1.[H][H].
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The InChIKey is JKVPWAYLCXSJGZ-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H22N4O3S.C9H7F4NO.H2/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;10-8-2-6(4-14-5-15)1-7(3-8)9(11,12)13;/h12-13H,1-7,9-11H2;1-3,5H,4H2,(H,14,15);1H/t13-;;/m0../s1.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile has a molecular weight of 549.59 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile is sourced from PubChem (CID 142545164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).