[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate

C30H32Cl2FN3O3 — CID 70899007

IUPAC[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3ccnc4ccc(F)cc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H32Cl2FN3O3/c1-19(37)39-18-22-17-36(11-7-21(22)14-20-2-4-27(31)28(32)15-20)24-8-12-35(13-9-24)30(38)25-6-10-34-29-5-3-23(33)16-26(25)29/h2-6,10,15-16,21-22,24H,7-9,11-14,17-18H2,1H3/t21-,22+/m1/s1
InChIKeyTYECDGKVYUPZJZ-YADHBBJMSA-N
MW572.51 g/mol
LogP6.03
Rot. Bonds6

About [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate

[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate (PubChem CID 70899007) has the molecular formula C30H32Cl2FN3O3 and a molecular weight of 572.51 g/mol. Its IUPAC name is [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate
PubChem CID70899007
Molecular FormulaC30H32Cl2FN3O3
Molecular Weight572.51 g/mol
Exact Mass571.18
IUPAC Name[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3ccnc4ccc(F)cc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H32Cl2FN3O3/c1-19(37)39-18-22-17-36(11-7-21(22)14-20-2-4-27(31)28(32)15-20)24-8-12-35(13-9-24)30(38)25-6-10-34-29-5-3-23(33)16-26(25)29/h2-6,10,15-16,21-22,24H,7-9,11-14,17-18H2,1H3/t21-,22+/m1/s1
InChIKeyTYECDGKVYUPZJZ-YADHBBJMSA-N
XLogP6.03
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate?
The IUPAC name of [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate (CID 70899007) is [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate is CC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3ccnc4ccc(F)cc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate?
The InChIKey is TYECDGKVYUPZJZ-YADHBBJMSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O3/c1-19(37)39-18-22-17-36(11-7-21(22)14-20-2-4-27(31)28(32)15-20)24-8-12-35(13-9-24)30(38)25-6-10-34-29-5-3-23(33)16-26(25)29/h2-6,10,15-16,21-22,24H,7-9,11-14,17-18H2,1H3/t21-,22+/m1/s1.
What are the key properties of [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate?
[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate has a molecular weight of 572.51 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate is sourced from PubChem (CID 70899007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).