[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone

C33H37F2N3O3 — CID 54056156

IUPAC[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3ccc(F)cc3F)CC2)CCN1[C@@H](C)c1ccc(Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C33H37F2N3O3/c1-22-20-37(28-11-13-36(14-12-28)33(39)29-9-8-27(34)19-30(29)35)15-16-38(22)23(2)26-6-3-24(4-7-26)17-25-5-10-31-32(18-25)41-21-40-31/h3-10,18-19,22-23,28H,11-17,20-21H2,1-2H3/t22-,23+/m1/s1
InChIKeyLWKANQZGBSCPGP-PKTZIBPZSA-N
MW561.67 g/mol
LogP5.66
Rot. Bonds6

About [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone

[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone (PubChem CID 54056156) has the molecular formula C33H37F2N3O3 and a molecular weight of 561.67 g/mol. Its IUPAC name is [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone
PubChem CID54056156
Molecular FormulaC33H37F2N3O3
Molecular Weight561.67 g/mol
Exact Mass561.28
IUPAC Name[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3ccc(F)cc3F)CC2)CCN1[C@@H](C)c1ccc(Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C33H37F2N3O3/c1-22-20-37(28-11-13-36(14-12-28)33(39)29-9-8-27(34)19-30(29)35)15-16-38(22)23(2)26-6-3-24(4-7-26)17-25-5-10-31-32(18-25)41-21-40-31/h3-10,18-19,22-23,28H,11-17,20-21H2,1-2H3/t22-,23+/m1/s1
InChIKeyLWKANQZGBSCPGP-PKTZIBPZSA-N
XLogP5.66
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
(2,2-Bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,3]dioxol-5-yl)(piperidin-1-yl)methanone
CID 22475030
(4-{(S)-4-[(S)-1-(4-Benzo[1,3]dioxol-5-ylmethyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-piperidin-1-yl)-o-tolyl-methanone
CID 456319
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
4-[(S)-((2S,5R)-4-Benzo[1,3]dioxol-5-ylmethyl-2,5-dimethyl-piperazin-1-yl)-phenyl-methyl]-N,N-diethyl-benzamide
CID 9871102
4-[(8-Benzo[1,3]dioxol-5-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-phenyl-methyl]-N,N-diethyl-benzamide
CID 10142188
(4-{(S)-4-[(S)-1-(4-Benzo[1,3]dioxol-5-ylmethyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-piperidin-1-yl)-(2,6-dimethyl-phenyl)-methanone
CID 456292
[4-[(3S)-4-[[4-(1,3-benzodioxol-5-ylmethyl)phenyl]methyl]-3-methyl-piperazin-1-yl]-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 456611
[4-[4-[[4-(1,3-Benzodioxol-5-ylmethyl)phenyl]methyl]piperazin-1-yl]-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 474465
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296
N-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 9893943
(6-Fluoro-2,2-diphenylbenzo[d][1,3]dioxol-5-yl)(piperidin-1-yl)methanone
CID 10024106

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone (CID 54056156) is [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone is C[C@@H]1CN(C2CCN(C(=O)c3ccc(F)cc3F)CC2)CCN1[C@@H](C)c1ccc(Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is LWKANQZGBSCPGP-PKTZIBPZSA-N. The full InChI is InChI=1S/C33H37F2N3O3/c1-22-20-37(28-11-13-36(14-12-28)33(39)29-9-8-27(34)19-30(29)35)15-16-38(22)23(2)26-6-3-24(4-7-26)17-25-5-10-31-32(18-25)41-21-40-31/h3-10,18-19,22-23,28H,11-17,20-21H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone?
[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 561.67 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 54056156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).