(2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C34H39FN4O5 — CID 68879868

IUPAC(2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN([C@@H](CN)C(=O)N2CCN(C)CC2)CC1C(=O)c1cccc(O)c1
InChIInChI=1S/C34H39FN4O5/c1-21-26(10-5-11-29(21)35)31-27(32(42)22-6-3-8-24(40)16-22)19-39(20-28(31)33(43)23-7-4-9-25(41)17-23)30(18-36)34(44)38-14-12-37(2)13-15-38/h3-11,16-17,27-28,30-31,40-41H,12-15,18-20,36H2,1-2H3/t27?,28?,30-,31?/m0/s1
InChIKeyNMSWQENAICCGQW-SPOAFCAASA-N
MW602.71 g/mol
LogP3.04
Rot. Bonds8

About (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

(2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 68879868) has the molecular formula C34H39FN4O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID68879868
Molecular FormulaC34H39FN4O5
Molecular Weight602.71 g/mol
Exact Mass602.29
IUPAC Name(2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN([C@@H](CN)C(=O)N2CCN(C)CC2)CC1C(=O)c1cccc(O)c1
InChIInChI=1S/C34H39FN4O5/c1-21-26(10-5-11-29(21)35)31-27(32(42)22-6-3-8-24(40)16-22)19-39(20-28(31)33(43)23-7-4-9-25(41)17-23)30(18-36)34(44)38-14-12-37(2)13-15-38/h3-11,16-17,27-28,30-31,40-41H,12-15,18-20,36H2,1-2H3/t27?,28?,30-,31?/m0/s1
InChIKeyNMSWQENAICCGQW-SPOAFCAASA-N
XLogP3.04
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 68880699
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69174575
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69174542
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 16725783
4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
CID 91046657
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68883367
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68882352
ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate
CID 90809282
[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68881958
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 68879868) is (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN([C@@H](CN)C(=O)N2CCN(C)CC2)CC1C(=O)c1cccc(O)c1.
What is the InChIKey of (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is NMSWQENAICCGQW-SPOAFCAASA-N. The full InChI is InChI=1S/C34H39FN4O5/c1-21-26(10-5-11-29(21)35)31-27(32(42)22-6-3-8-24(40)16-22)19-39(20-28(31)33(43)23-7-4-9-25(41)17-23)30(18-36)34(44)38-14-12-37(2)13-15-38/h3-11,16-17,27-28,30-31,40-41H,12-15,18-20,36H2,1-2H3/t27?,28?,30-,31?/m0/s1.
What are the key properties of (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
(2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 602.71 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 68879868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).