N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide

C20H23F2N5O2S — CID 23851701

IUPACN-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide
SMILESCc1ccnc(SCC(=O)NC2(C(=O)NCc3ccc(F)cc3F)CCNCC2)n1
InChIInChI=1S/C20H23F2N5O2S/c1-13-4-7-24-19(26-13)30-12-17(28)27-20(5-8-23-9-6-20)18(29)25-11-14-2-3-15(21)10-16(14)22/h2-4,7,10,23H,5-6,8-9,11-12H2,1H3,(H,25,29)(H,27,28)
InChIKeyXOMRQEBODNOALB-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.71
Rot. Bonds7

About N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide (PubChem CID 23851701) has the molecular formula C20H23F2N5O2S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide
PubChem CID23851701
Molecular FormulaC20H23F2N5O2S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide
SMILESCc1ccnc(SCC(=O)NC2(C(=O)NCc3ccc(F)cc3F)CCNCC2)n1
InChIInChI=1S/C20H23F2N5O2S/c1-13-4-7-24-19(26-13)30-12-17(28)27-20(5-8-23-9-6-20)18(29)25-11-14-2-3-15(21)10-16(14)22/h2-4,7,10,23H,5-6,8-9,11-12H2,1H3,(H,25,29)(H,27,28)
InChIKeyXOMRQEBODNOALB-UHFFFAOYSA-N
XLogP1.71
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide
CID 23795605
N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide
CID 23850406
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 23739112
N-[(2,4-difluorophenyl)methyl]-4-[(4-fluoronaphthalene-1-carbonyl)amino]piperidine-4-carboxamide
CID 3805914
4,5-dichloro-N-[4-[(2,4-difluorophenyl)methylcarbamoyl]piperidin-4-yl]-1,2-thiazole-3-carboxamide
CID 23761712
N-[(2,4-difluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 55166503
4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide
CID 74227983
1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 124749524
4-[(2-methylsulfanylacetyl)amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide
CID 5147262
1-amino-N-[(2,4-difluorophenyl)methyl]cyclohexane-1-carboxamide
CID 62228717
N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methoxyphenyl)acetyl]-4-methylpiperidine-4-carboxamide
CID 52999173
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide (CID 23851701) is N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide is Cc1ccnc(SCC(=O)NC2(C(=O)NCc3ccc(F)cc3F)CCNCC2)n1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide?
The InChIKey is XOMRQEBODNOALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2S/c1-13-4-7-24-19(26-13)30-12-17(28)27-20(5-8-23-9-6-20)18(29)25-11-14-2-3-15(21)10-16(14)22/h2-4,7,10,23H,5-6,8-9,11-12H2,1H3,(H,25,29)(H,27,28).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 23851701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).