N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide

C26H28F3N5O4S — CID 138630513

IUPACN-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide
SMILESNC(=O)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
InChIInChI=1S/C26H28F3N5O4S/c27-26(28,29)39(37,38)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)35)21-5-4-16(10-23(21)34)12-32-25(36)19-13-31-14-19/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,35)(H,32,36)
InChIKeyQRMIWTDHZDDUPC-UHFFFAOYSA-N
MW563.60 g/mol
LogP2.73
Rot. Bonds7

About N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide

N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide (PubChem CID 138630513) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide
PubChem CID138630513
Molecular FormulaC26H28F3N5O4S
Molecular Weight563.60 g/mol
Exact Mass563.18
IUPAC NameN-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide
SMILESNC(=O)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
InChIInChI=1S/C26H28F3N5O4S/c27-26(28,29)39(37,38)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)35)21-5-4-16(10-23(21)34)12-32-25(36)19-13-31-14-19/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,35)(H,32,36)
InChIKeyQRMIWTDHZDDUPC-UHFFFAOYSA-N
XLogP2.73
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide
CID 138630510
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
CID 166629568
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-2-carboxamide
CID 138630506
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide
CID 145401469
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide
CID 138630407
N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
CID 138630507
3-[6-(azidomethyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-3-yl]benzonitrile
CID 138608689
N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide
CID 145401487
N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide
CID 178117156
N-[(3-carbamoylphenyl)methyl]piperidine-3-carboxamide
CID 61274140
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide
CID 138630223
3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide
CID 138630387

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide?
The IUPAC name of N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide (CID 138630513) is N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide?
The canonical SMILES for N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide is NC(=O)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1.
What is the InChIKey of N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide?
The InChIKey is QRMIWTDHZDDUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c27-26(28,29)39(37,38)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)35)21-5-4-16(10-23(21)34)12-32-25(36)19-13-31-14-19/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,35)(H,32,36).
What are the key properties of N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide?
N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 138630513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).