N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide

C27H26F3N5OS — CID 11519308

IUPACN-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(-c2csnn2)cc1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C27H26F3N5OS/c28-27(29,30)23-5-7-24(8-6-23)35-14-9-20(17-35)16-34-12-10-22(11-13-34)26(36)31-15-19-1-3-21(4-2-19)25-18-37-33-32-25/h1-9,14,17-18,22H,10-13,15-16H2,(H,31,36)
InChIKeyJPASDNPEUXSDKX-UHFFFAOYSA-N
MW525.60 g/mol
LogP5.54
Rot. Bonds7

About N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide

N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 11519308) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
PubChem CID11519308
Molecular FormulaC27H26F3N5OS
Molecular Weight525.60 g/mol
Exact Mass525.18
IUPAC NameN-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(-c2csnn2)cc1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C27H26F3N5OS/c28-27(29,30)23-5-7-24(8-6-23)35-14-9-20(17-35)16-34-12-10-22(11-13-34)26(36)31-15-19-1-3-21(4-2-19)25-18-37-33-32-25/h1-9,14,17-18,22H,10-13,15-16H2,(H,31,36)
InChIKeyJPASDNPEUXSDKX-UHFFFAOYSA-N
XLogP5.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11511427
N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11548096
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 45270303
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
CID 45269996
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 53203104
N-(4-fluorophenyl)-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11504356
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid
CID 69332255
N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 11627691
3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
CID 45272816
3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 45268644

Frequently Asked Questions

What is the IUPAC name of N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide (CID 11519308) is N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide is O=C(NCc1ccc(-c2csnn2)cc1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is JPASDNPEUXSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c28-27(29,30)23-5-7-24(8-6-23)35-14-9-20(17-35)16-34-12-10-22(11-13-34)26(36)31-15-19-1-3-21(4-2-19)25-18-37-33-32-25/h1-9,14,17-18,22H,10-13,15-16H2,(H,31,36).
What are the key properties of N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 11519308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).