[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate

C30H37Cl2FN6O3 — CID 59427480

IUPAC[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate
SMILESCC[C@H]1CN(c2ncc(COC(=O)Nc3c(C)noc3C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C30H37Cl2FN6O3/c1-4-24-17-38(11-12-39(24)25-7-9-37(10-8-25)16-22-5-6-23(31)14-27(22)33)29-26(32)13-21(15-34-29)18-41-30(40)35-28-19(2)36-42-20(28)3/h5-6,13-15,24-25H,4,7-12,16-18H2,1-3H3,(H,35,40)/t24-/m0/s1
InChIKeyMSROBCTYHXMRDP-DEOSSOPVSA-N
MW619.57 g/mol
LogP6.45
Rot. Bonds8

About [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate

[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate (PubChem CID 59427480) has the molecular formula C30H37Cl2FN6O3 and a molecular weight of 619.57 g/mol. Its IUPAC name is [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate.

Molecular Properties

Compound Name[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate
PubChem CID59427480
Molecular FormulaC30H37Cl2FN6O3
Molecular Weight619.57 g/mol
Exact Mass618.23
IUPAC Name[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate
SMILESCC[C@H]1CN(c2ncc(COC(=O)Nc3c(C)noc3C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C30H37Cl2FN6O3/c1-4-24-17-38(11-12-39(24)25-7-9-37(10-8-25)16-22-5-6-23(31)14-27(22)33)29-26(32)13-21(15-34-29)18-41-30(40)35-28-19(2)36-42-20(28)3/h5-6,13-15,24-25H,4,7-12,16-18H2,1-3H3,(H,35,40)/t24-/m0/s1
InChIKeyMSROBCTYHXMRDP-DEOSSOPVSA-N
XLogP6.45
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.57
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate?
The IUPAC name of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate (CID 59427480) is [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate.
What is the SMILES notation for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate?
The canonical SMILES for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate is CC[C@H]1CN(c2ncc(COC(=O)Nc3c(C)noc3C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate?
The InChIKey is MSROBCTYHXMRDP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H37Cl2FN6O3/c1-4-24-17-38(11-12-39(24)25-7-9-37(10-8-25)16-22-5-6-23(31)14-27(22)33)29-26(32)13-21(15-34-29)18-41-30(40)35-28-19(2)36-42-20(28)3/h5-6,13-15,24-25H,4,7-12,16-18H2,1-3H3,(H,35,40)/t24-/m0/s1.
What are the key properties of [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate?
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate has a molecular weight of 619.57 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate is sourced from PubChem (CID 59427480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).