[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone

C32H39FN3OP — CID 177143251

IUPAC[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone
SMILESC=C(C)c1cc(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)ccc1Nc1cccc(C(C)(F)P)c1
InChIInChI=1S/C32H39FN3OP/c1-21(2)28-19-25(13-14-30(28)35-27-11-8-10-26(20-27)32(5,33)38)31(37)36-17-15-24(16-18-36)23(4)34-29-12-7-6-9-22(29)3/h6-14,19-20,23-24,34-35H,1,15-18,38H2,2-5H3
InChIKeyUXYQFVKQSFEBTD-UHFFFAOYSA-N
MW531.66 g/mol
LogP8.14
Rot. Bonds8

About [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone

[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone (PubChem CID 177143251) has the molecular formula C32H39FN3OP and a molecular weight of 531.66 g/mol. Its IUPAC name is [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone
PubChem CID177143251
Molecular FormulaC32H39FN3OP
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone
SMILESC=C(C)c1cc(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)ccc1Nc1cccc(C(C)(F)P)c1
InChIInChI=1S/C32H39FN3OP/c1-21(2)28-19-25(13-14-30(28)35-27-11-8-10-26(20-27)32(5,33)38)31(37)36-17-15-24(16-18-36)23(4)34-29-12-7-6-9-22(29)3/h6-14,19-20,23-24,34-35H,1,15-18,38H2,2-5H3
InChIKeyUXYQFVKQSFEBTD-UHFFFAOYSA-N
XLogP8.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
CID 177142368
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride
CID 119545996
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
CID 55407549
(4-fluorophenyl)-[4-(2-methylanilino)piperidin-1-yl]methanone
CID 3950968
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene
CID 177143085
(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 112791453
3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 43308766
3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 103925973

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?
The IUPAC name of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone (CID 177143251) is [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone is C=C(C)c1cc(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)ccc1Nc1cccc(C(C)(F)P)c1.
What is the InChIKey of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?
The InChIKey is UXYQFVKQSFEBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN3OP/c1-21(2)28-19-25(13-14-30(28)35-27-11-8-10-26(20-27)32(5,33)38)31(37)36-17-15-24(16-18-36)23(4)34-29-12-7-6-9-22(29)3/h6-14,19-20,23-24,34-35H,1,15-18,38H2,2-5H3.
What are the key properties of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?
[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone has a molecular weight of 531.66 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).