acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide

C34H39FN2S — CID 142248036

IUPACacetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide
SMILESC#C.Cc1cccc(-c2ccc(C3(CCC(=S)Nc4ccc(F)c(C)c4)CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C32H37FN2S.C2H2/c1-23-4-3-5-27(20-23)26-8-10-28(11-9-26)32(16-18-35(19-17-32)22-25-6-7-25)15-14-31(36)34-29-12-13-30(33)24(2)21-29;1-2/h3-5,8-13,20-21,25H,6-7,14-19,22H2,1-2H3,(H,34,36);1-2H
InChIKeyBIORYGKMEPRHCB-UHFFFAOYSA-N
MW526.77 g/mol
LogP8.32
Rot. Bonds8

About acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide

acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide (PubChem CID 142248036) has the molecular formula C34H39FN2S and a molecular weight of 526.77 g/mol. Its IUPAC name is acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide.

Molecular Properties

Compound Nameacetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide
PubChem CID142248036
Molecular FormulaC34H39FN2S
Molecular Weight526.77 g/mol
Exact Mass526.28
IUPAC Nameacetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide
SMILESC#C.Cc1cccc(-c2ccc(C3(CCC(=S)Nc4ccc(F)c(C)c4)CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C32H37FN2S.C2H2/c1-23-4-3-5-27(20-23)26-8-10-28(11-9-26)32(16-18-35(19-17-32)22-25-6-7-25)15-14-31(36)34-29-12-13-30(33)24(2)21-29;1-2/h3-5,8-13,20-21,25H,6-7,14-19,22H2,1-2H3,(H,34,36);1-2H
InChIKeyBIORYGKMEPRHCB-UHFFFAOYSA-N
XLogP8.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene
CID 142247936
1-[(4-aminocyclohexyl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
CID 56883083
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
3-[4-(4-chlorophenyl)phenyl]-1-(cyclopentylmethyl)piperidine;1-(cyclopentylmethyl)-3-[4-(4-fluorophenyl)phenyl]piperidine;1-(cyclopentylmethyl)-3-(3-methyl-4-phenylphenyl)piperidine;1-(cyclopentylmethyl)-3-[4-(3-methylphenyl)phenyl]piperidine;1-(cyclopentylmethyl)-3-[4-(4-methylphenyl)phenyl]piperidine;1-(cyclopentylmethyl)-3-(4-phenylphenyl)piperidine;1-(cyclopropylmethyl)-3-[4-(4-fluorophenyl)phenyl]piperidine
CID 167593510
2-(cyclopropylmethylamino)-N-(4-fluoro-3-methylphenyl)acetamide;hydrochloride
CID 119707226
3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile
CID 11352484
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 20779461
1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 20779411
N-[4-(3-methylphenyl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 25289485
1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea
CID 20779423
2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol
CID 10125712

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide?
The IUPAC name of acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide (CID 142248036) is acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide.
What is the SMILES notation for acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide?
The canonical SMILES for acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide is C#C.Cc1cccc(-c2ccc(C3(CCC(=S)Nc4ccc(F)c(C)c4)CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide?
The InChIKey is BIORYGKMEPRHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2S.C2H2/c1-23-4-3-5-27(20-23)26-8-10-28(11-9-26)32(16-18-35(19-17-32)22-25-6-7-25)15-14-31(36)34-29-12-13-30(33)24(2)21-29;1-2/h3-5,8-13,20-21,25H,6-7,14-19,22H2,1-2H3,(H,34,36);1-2H.
What are the key properties of acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide?
acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide has a molecular weight of 526.77 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide is sourced from PubChem (CID 142248036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).