(Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine

C27H31F2N2PS — CID 143307917

IUPAC(Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine
SMILESCCC/C=C(/c1cc(C)c(C(Sc2ccc(P)cc2)c2cc(F)ccc2F)cn1)N(C)CC
InChIInChI=1S/C27H31F2N2PS/c1-5-7-8-26(31(4)6-2)25-15-18(3)23(17-30-25)27(22-16-19(28)9-14-24(22)29)33-21-12-10-20(32)11-13-21/h8-17,27H,5-7,32H2,1-4H3/b26-8-
InChIKeyYWXRCPRHMIFBJO-KJJARBMXSA-N
MW484.60 g/mol
LogP7.14
Rot. Bonds9

About (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine

(Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine (PubChem CID 143307917) has the molecular formula C27H31F2N2PS and a molecular weight of 484.60 g/mol. Its IUPAC name is (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine
PubChem CID143307917
Molecular FormulaC27H31F2N2PS
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name(Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine
SMILESCCC/C=C(/c1cc(C)c(C(Sc2ccc(P)cc2)c2cc(F)ccc2F)cn1)N(C)CC
InChIInChI=1S/C27H31F2N2PS/c1-5-7-8-26(31(4)6-2)25-15-18(3)23(17-30-25)27(22-16-19(28)9-14-24(22)29)33-21-12-10-20(32)11-13-21/h8-17,27H,5-7,32H2,1-4H3/b26-8-
InChIKeyYWXRCPRHMIFBJO-KJJARBMXSA-N
XLogP7.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one
CID 71146185
2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol
CID 89311366
5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide
CID 143307911
2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid
CID 69204669
3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol
CID 23114783
1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one
CID 163732417
2-chloro-4-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]pyridine
CID 150986572
N-[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanesulfonamide
CID 23114712
3-[1-(2,5-difluorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60541194
5-[(E)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylpyridine
CID 144902233
(1S)-1-[5-(2,5-difluorophenyl)sulfanyl-2-pyridinyl]propan-1-ol
CID 103939384
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine?
The IUPAC name of (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine (CID 143307917) is (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine.
What is the SMILES notation for (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine?
The canonical SMILES for (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine is CCC/C=C(/c1cc(C)c(C(Sc2ccc(P)cc2)c2cc(F)ccc2F)cn1)N(C)CC.
What is the InChIKey of (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine?
The InChIKey is YWXRCPRHMIFBJO-KJJARBMXSA-N. The full InChI is InChI=1S/C27H31F2N2PS/c1-5-7-8-26(31(4)6-2)25-15-18(3)23(17-30-25)27(22-16-19(28)9-14-24(22)29)33-21-12-10-20(32)11-13-21/h8-17,27H,5-7,32H2,1-4H3/b26-8-.
What are the key properties of (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine?
(Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine has a molecular weight of 484.60 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine is sourced from PubChem (CID 143307917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).